methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate

C29H30N7O5P — CID 11994564

IUPACmethyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
InChIInChI=1S/C29H30N7O5P/c1-39-29(37)25(14-20-15-31-24-10-6-5-9-23(20)24)35-42(38,41-22-7-3-2-4-8-22)40-16-19-11-12-21(13-19)36-18-34-26-27(30)32-17-33-28(26)36/h2-12,15,17-19,21,25,31H,13-14,16H2,1H3,(H,35,38)(H2,30,32,33)/t19-,21+,25+,42?/m0/s1
InChIKeyOTISJZZZQHLPLU-FXPMLRSHSA-N
MW587.58 g/mol
LogP4.58
Rot. Bonds11

About methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 11994564) has the molecular formula C29H30N7O5P and a molecular weight of 587.58 g/mol. Its IUPAC name is methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID11994564
Molecular FormulaC29H30N7O5P
Molecular Weight587.58 g/mol
Exact Mass587.20
IUPAC Namemethyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
InChIInChI=1S/C29H30N7O5P/c1-39-29(37)25(14-20-15-31-24-10-6-5-9-23(20)24)35-42(38,41-22-7-3-2-4-8-22)40-16-19-11-12-21(13-19)36-18-34-26-27(30)32-17-33-28(26)36/h2-12,15,17-19,21,25,31H,13-14,16H2,1H3,(H,35,38)(H2,30,32,33)/t19-,21+,25+,42?/m0/s1
InChIKeyOTISJZZZQHLPLU-FXPMLRSHSA-N
XLogP4.58
TPSA159.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.58
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate (CID 11994564) is methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1.
What is the InChIKey of methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is OTISJZZZQHLPLU-FXPMLRSHSA-N. The full InChI is InChI=1S/C29H30N7O5P/c1-39-29(37)25(14-20-15-31-24-10-6-5-9-23(20)24)35-42(38,41-22-7-3-2-4-8-22)40-16-19-11-12-21(13-19)36-18-34-26-27(30)32-17-33-28(26)36/h2-12,15,17-19,21,25,31H,13-14,16H2,1H3,(H,35,38)(H2,30,32,33)/t19-,21+,25+,42?/m0/s1.
What are the key properties of methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 587.58 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11994564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).