[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate

C31H32N9O9P — CID 89373098

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate
SMILESCCON(c1cccc2ccccc12)[C@@H](Cc1ccccc1)C(=O)OP(=O)(O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C31H32N9O9P/c1-2-46-40(22-14-8-12-20-11-6-7-13-21(20)22)23(15-19-9-4-3-5-10-19)30(43)49-50(44,45)47-16-31(37-38-33)26(42)25(41)29(48-31)39-18-36-24-27(32)34-17-35-28(24)39/h3-14,17-18,23,25-26,29,41-42H,2,15-16H2,1H3,(H,44,45)(H2,32,34,35)/t23-,25+,26-,29+,31+/m0/s1
InChIKeyCUBNKFVLZWYJKD-XTLDBBHTSA-N
MW705.63 g/mol
LogP3.55
Rot. Bonds13

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate (PubChem CID 89373098) has the molecular formula C31H32N9O9P and a molecular weight of 705.63 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate
PubChem CID89373098
Molecular FormulaC31H32N9O9P
Molecular Weight705.63 g/mol
Exact Mass705.21
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate
SMILESCCON(c1cccc2ccccc12)[C@@H](Cc1ccccc1)C(=O)OP(=O)(O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C31H32N9O9P/c1-2-46-40(22-14-8-12-20-11-6-7-13-21(20)22)23(15-19-9-4-3-5-10-19)30(43)49-50(44,45)47-16-31(37-38-33)26(42)25(41)29(48-31)39-18-36-24-27(32)34-17-35-28(24)39/h3-14,17-18,23,25-26,29,41-42H,2,15-16H2,1H3,(H,44,45)(H2,32,34,35)/t23-,25+,26-,29+,31+/m0/s1
InChIKeyCUBNKFVLZWYJKD-XTLDBBHTSA-N
XLogP3.55
TPSA253.37 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.63
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 23635149
benzyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 23635147
(2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol
CID 57038042
(3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol
CID 25152738
[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate
CID 88925922
(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 121485697
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol
CID 91062063
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137167392
(2R,3S,4R,5R)-2-azido-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 23519643
[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-naphthalen-1-yloxyamino]-oxophosphanium
CID 89266906
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
CID 118300008
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90444951

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate (CID 89373098) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate is CCON(c1cccc2ccccc12)[C@@H](Cc1ccccc1)C(=O)OP(=O)(O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate?
The InChIKey is CUBNKFVLZWYJKD-XTLDBBHTSA-N. The full InChI is InChI=1S/C31H32N9O9P/c1-2-46-40(22-14-8-12-20-11-6-7-13-21(20)22)23(15-19-9-4-3-5-10-19)30(43)49-50(44,45)47-16-31(37-38-33)26(42)25(41)29(48-31)39-18-36-24-27(32)34-17-35-28(24)39/h3-14,17-18,23,25-26,29,41-42H,2,15-16H2,1H3,(H,44,45)(H2,32,34,35)/t23-,25+,26-,29+,31+/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate has a molecular weight of 705.63 g/mol, XLogP of 3.55, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 89373098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).