3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide

C25H34N7O9P — CID 90692679

IUPAC3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)C(O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)OCC
InChIInChI=1S/C25H34N7O9P/c1-3-39-42(38,40-4-2)11-14-5-7-15(8-6-14)31-16(33)9-10-27-24(37)20(36)21-18(34)19(35)25(41-21)32-13-30-17-22(26)28-12-29-23(17)32/h5-8,12-13,18-21,25,34-36H,3-4,9-11H2,1-2H3,(H,27,37)(H,31,33)(H2,26,28,29)/t18-,19+,20?,21-,25+/m0/s1
InChIKeyKXJFLFMVKOLDGQ-XGLMYJAPSA-N
MW607.56 g/mol
LogP0.30
Rot. Bonds13

About 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide

3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (PubChem CID 90692679) has the molecular formula C25H34N7O9P and a molecular weight of 607.56 g/mol. Its IUPAC name is 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
PubChem CID90692679
Molecular FormulaC25H34N7O9P
Molecular Weight607.56 g/mol
Exact Mass607.22
IUPAC Name3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)C(O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)OCC
InChIInChI=1S/C25H34N7O9P/c1-3-39-42(38,40-4-2)11-14-5-7-15(8-6-14)31-16(33)9-10-27-24(37)20(36)21-18(34)19(35)25(41-21)32-13-30-17-22(26)28-12-29-23(17)32/h5-8,12-13,18-21,25,34-36H,3-4,9-11H2,1-2H3,(H,27,37)(H,31,33)(H2,26,28,29)/t18-,19+,20?,21-,25+/m0/s1
InChIKeyKXJFLFMVKOLDGQ-XGLMYJAPSA-N
XLogP0.30
TPSA233.27 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.56
LogP ≤ 50.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 24949232
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 59441550
(2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 87733568
sodium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
CID 172914994
N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide
CID 22851632
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone
CID 21120663
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide
CID 67973266
prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 57041525
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-(butylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 122646897
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
CID 5326877
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
CID 317

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The IUPAC name of 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (CID 90692679) is 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is CCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)C(O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)OCC.
What is the InChIKey of 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The InChIKey is KXJFLFMVKOLDGQ-XGLMYJAPSA-N. The full InChI is InChI=1S/C25H34N7O9P/c1-3-39-42(38,40-4-2)11-14-5-7-15(8-6-14)31-16(33)9-10-27-24(37)20(36)21-18(34)19(35)25(41-21)32-13-30-17-22(26)28-12-29-23(17)32/h5-8,12-13,18-21,25,34-36H,3-4,9-11H2,1-2H3,(H,27,37)(H,31,33)(H2,26,28,29)/t18-,19+,20?,21-,25+/m0/s1.
What are the key properties of 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide has a molecular weight of 607.56 g/mol, XLogP of 0.30, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is sourced from PubChem (CID 90692679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).