[(Z)-[(3S,9S,12S,15S)-15-amino-3-[(4R,6S)-2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]urea
PubChem CID: 162895816
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| Topological Polar Surface Area | 338.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(Z)-[(3S,9S,12S,15S)-15-amino-3-[(4R,6S)-2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]urea |
| Prediction Hob | 0.0 |
| Xlogp | -6.6 |
| Molecular Formula | C19H31N11O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBLVXEYFNXARNP-MEWTXHHRSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -0.27 |
| Rotatable Bond Count | 4.0 |
| Logd | -2.295 |
| Compound Name | [(Z)-[(3S,9S,12S,15S)-15-amino-3-[(4R,6S)-2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]urea |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 557.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 557.231 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 557.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.22615500000000127 |
| Inchi | InChI=1S/C19H31N11O9/c20-6-2-23-17(38)12(7-1-11(33)29-18(21)28-7)30-14(35)8(3-24-19(22)39)25-15(36)10(5-32)27-16(37)9(4-31)26-13(6)34/h3,6-7,9-12,31-33H,1-2,4-5,20H2,(H,23,38)(H,25,36)(H,26,34)(H,27,37)(H,30,35)(H3,21,28,29)(H3,22,24,39)/b8-3-/t6-,7-,9-,10-,11+,12-/m0/s1 |
| Smiles | C1[C@H](NC(=N[C@@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Filicinus (Plant) Rel Props:Source_db:cmaup_ingredients