Pentostatin
PubChem CID: 439693
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| Compound Synonyms | pentostatin, Deoxycoformycin, Nipent, 53910-25-1, 2'-Deoxycoformycin, Pentostatina, Pentostatine, PD-ADI, Pentostatinum, 2'-DCF, CO-Vidarabine, CI-825, YK-176, Vidarbine, (R)-2'-Deoxycoformycin, NSC-218321, (R)-Deoxycoformycin, PD 81565, PD-81565, Covidarabine, 8R-2'-Deoxycoformycin, Co-V, Vira A deaminase inhibitor, DTXSID2023436, UNII-395575MZO7, HSDB 6547, 2'-Dexoycoformycin, 395575MZO7, Pentostatine [INN-French], Pentostatinum [INN-Latin], Pentostatina [INN-Spanish], BRN 1223097, DTXCID403436, Deaminase inhibitor (PD), Deaminase, inhibitor for adenosine arabinoside, (8R)-3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol, (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol, dCF, NCGC00182045-01, NSC 218321, Pentostatine (INN-French), Pentostatinum (INN-Latin), Pentostatina (INN-Spanish), PENTOSTATIN (MART.), PENTOSTATIN [MART.], (R)-3-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol, (R)-3-(2-Deoxy-.beta.-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo(4,5-d)(1,3)diazepin-8-ol, (R)-3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo(4,5-d)(1,3)diazepin-8-ol, CL 67310465, 2' Deoxycoformycin, Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydro-, (R)-, CI-825, Deoxycoformycin, (8R)-3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol, Pentostatin (JAN/USAN/INN), (R)-3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol, Pentostatin [USAN:INN:BAN:JAN], Pentostatin (PTN), CI 825, MFCD00078802, Pentostatin (Standard), PENTOSTATIN [MI], 2'dCF, PENTOSTATIN [INN], PENTOSTATIN [JAN], CL-67310465, PENTOSTATIN [HSDB], PENTOSTATIN [USAN], PENTOSTATIN [VANDF], SCHEMBL2817, CHEMBL1580, PENTOSTATIN [WHO-DD], (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol, BIDD:GT0136, GTPL4805, BDBM22925, CHEBI:27834, HY-A0006R, Pentostatin, >=95% (HPLC), L01XX08, PENTOSTATIN [ORANGE BOOK], BDBM223291, HY-A0006, Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydro-, (R)-, Tox21_113417, s9521, AKOS024456918, AKOS032949742, AD03945, CS-0374, DB00552, NCGC00388420-02, Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (R)-, Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (8R)-, Imidazo[4,5-d][1,3]diazepin-8-ol, 3-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (8R)-, CAS-53910-25-1, NS00005086, C02267, D00155, EN300-222177, Q425470, SR-01000883935, SR-01000883935-1, BRD-K91543828-001-02-0, Adenosine Deaminase Inhibitor, DCF - CAS 53910-25-1, Z2204459563, (R)-3-(2-Deoxy-beta-D-erythro-pento-furanosyl)-3,6,7,8-tetrahydroimidazo, (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol, (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-8-ol, (R)-3-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol, (R,Z)-3-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P56658, P00813, n.a., O95342, Q86GS5, P0DTD1 |
| Iupac Name | (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT3838 |
| Xlogp | -2.1 |
| Molecular Formula | C11H16N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPVKHBSQESCIEP-JQCXWYLXSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.232 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.771 |
| Compound Name | Pentostatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.117 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 268.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.24932944210526292 |
| Inchi | InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 |
| Smiles | C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bolboschoenus Maritimus (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Diospyros Chloroxylon (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Narcissus Pseudonarcissus (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all