[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C19H23N6O8P — CID 71372463

IUPAC[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(=O)Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H23N6O8P/c1-10(26)24-12-4-2-11(3-5-12)6-20-17-14-18(22-8-21-17)25(9-23-14)19-16(28)15(27)13(33-19)7-32-34(29,30)31/h2-5,8-9,13,15-16,19,27-28H,6-7H2,1H3,(H,24,26)(H,20,21,22)(H2,29,30,31)/t13-,15-,16-,19-/m1/s1
InChIKeyOYJQTKOUOTZSBB-NVQRDWNXSA-N
MW494.40 g/mol
LogP0.13
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 71372463) has the molecular formula C19H23N6O8P and a molecular weight of 494.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID71372463
Molecular FormulaC19H23N6O8P
Molecular Weight494.40 g/mol
Exact Mass494.13
IUPAC Name[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(=O)Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H23N6O8P/c1-10(26)24-12-4-2-11(3-5-12)6-20-17-14-18(22-8-21-17)25(9-23-14)19-16(28)15(27)13(33-19)7-32-34(29,30)31/h2-5,8-9,13,15-16,19,27-28H,6-7H2,1H3,(H,24,26)(H,20,21,22)(H2,29,30,31)/t13-,15-,16-,19-/m1/s1
InChIKeyOYJQTKOUOTZSBB-NVQRDWNXSA-N
XLogP0.13
TPSA201.18 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.40
LogP ≤ 50.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 54579556
[(2R,3S,4R,5R)-5-[6-[(3-chloro-4-fluorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54577330
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253731
[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54576689
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
[(2R,3S,4R,5R)-5-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253881
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253871
[(2R,3S,4R,5R)-5-[6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54173228
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23724748
[(2R,3S,4R,5R)-5-[6-[(3-chloro-2-hydroxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253822
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxy-2-methoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71254258

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 71372463) is [(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CC(=O)Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is OYJQTKOUOTZSBB-NVQRDWNXSA-N. The full InChI is InChI=1S/C19H23N6O8P/c1-10(26)24-12-4-2-11(3-5-12)6-20-17-14-18(22-8-21-17)25(9-23-14)19-16(28)15(27)13(33-19)7-32-34(29,30)31/h2-5,8-9,13,15-16,19,27-28H,6-7H2,1H3,(H,24,26)(H,20,21,22)(H2,29,30,31)/t13-,15-,16-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 494.40 g/mol, XLogP of 0.13, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71372463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).