ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H32N7O9P — CID 127032380

IUPACethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NOC)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H32N7O9P/c1-5-36-20(32)13(2)29-40(34,39-14-9-7-6-8-10-14)37-11-15-17(31)23(3,33)21(38-15)30-12-25-16-18(28-35-4)26-22(24)27-19(16)30/h6-10,12-13,15,17,21,31,33H,5,11H2,1-4H3,(H,29,34)(H3,24,26,27,28)/t13-,15+,17+,21+,23+,40?/m0/s1
InChIKeyUIUNEULDYCINMF-GORMIYOPSA-N
MW581.52 g/mol
LogP1.14
Rot. Bonds12

About ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 127032380) has the molecular formula C23H32N7O9P and a molecular weight of 581.52 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID127032380
Molecular FormulaC23H32N7O9P
Molecular Weight581.52 g/mol
Exact Mass581.20
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NOC)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H32N7O9P/c1-5-36-20(32)13(2)29-40(34,39-14-9-7-6-8-10-14)37-11-15-17(31)23(3,33)21(38-15)30-12-25-16-18(28-35-4)26-22(24)27-19(16)30/h6-10,12-13,15,17,21,31,33H,5,11H2,1-4H3,(H,29,34)(H3,24,26,27,28)/t13-,15+,17+,21+,23+,40?/m0/s1
InChIKeyUIUNEULDYCINMF-GORMIYOPSA-N
XLogP1.14
TPSA214.43 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.52
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 127032380) is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NOC)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is UIUNEULDYCINMF-GORMIYOPSA-N. The full InChI is InChI=1S/C23H32N7O9P/c1-5-36-20(32)13(2)29-40(34,39-14-9-7-6-8-10-14)37-11-15-17(31)23(3,33)21(38-15)30-12-25-16-18(28-35-4)26-22(24)27-19(16)30/h6-10,12-13,15,17,21,31,33H,5,11H2,1-4H3,(H,29,34)(H3,24,26,27,28)/t13-,15+,17+,21+,23+,40?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 581.52 g/mol, XLogP of 1.14, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 127032380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).