(2R)-2-[(2R,3R,6S)-6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,6-dihydro-2H-pyran-2-yl]-5-(diaminomethylideneamino)-2-hydroxypentanoic acid
PubChem CID: 162985646
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| Topological Polar Surface Area | 285.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R)-2-[(2R,3R,6S)-6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,6-dihydro-2H-pyran-2-yl]-5-(diaminomethylideneamino)-2-hydroxypentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -7.2 |
| Molecular Formula | C19H30N8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVLLATLXQPLOAJ-XQDIGRRASA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -0.915 |
| Rotatable Bond Count | 11.0 |
| Logd | -1.921 |
| Compound Name | (2R)-2-[(2R,3R,6S)-6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,6-dihydro-2H-pyran-2-yl]-5-(diaminomethylideneamino)-2-hydroxypentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.219 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0230614571428556 |
| Inchi | InChI=1S/C19H30N8O8/c20-10(8-29)15(30)25-11-2-3-12(27-6-9(7-28)14(21)26-18(27)33)35-13(11)19(34,16(31)32)4-1-5-24-17(22)23/h2-3,6,10-13,28-29,34H,1,4-5,7-8,20H2,(H,25,30)(H,31,32)(H2,21,26,33)(H4,22,23,24)/t10-,11+,12-,13+,19+/m0/s1 |
| Smiles | C1=C[C@H](O[C@H]([C@@H]1NC(=O)[C@H](CO)N)[C@](CCCN=C(N)N)(C(=O)O)O)N2C=C(C(=NC2=O)N)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Amethystoides (Plant) Rel Props:Source_db:cmaup_ingredients