2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one

C16H24N5O7P — CID 136928181

IUPAC2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one
SMILESC=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@H](O)[C@H]1OCP(=O)(OCC)OCC
InChIInChI=1S/C16H24N5O7P/c1-4-27-29(25,28-5-2)7-26-13-8(3)10(11(22)12(13)23)21-6-18-9-14(21)19-16(17)20-15(9)24/h6,10-13,22-23H,3-5,7H2,1-2H3,(H3,17,19,20,24)/t10-,11+,12+,13+/m1/s1
InChIKeyBEPKQZVBELIZTO-VOAKCMCISA-N
MW429.37 g/mol
LogP0.14
Rot. Bonds8

About 2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one

2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one (PubChem CID 136928181) has the molecular formula C16H24N5O7P and a molecular weight of 429.37 g/mol. Its IUPAC name is 2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one
PubChem CID136928181
Molecular FormulaC16H24N5O7P
Molecular Weight429.37 g/mol
Exact Mass429.14
IUPAC Name2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one
SMILESC=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@H](O)[C@H]1OCP(=O)(OCC)OCC
InChIInChI=1S/C16H24N5O7P/c1-4-27-29(25,28-5-2)7-26-13-8(3)10(11(22)12(13)23)21-6-18-9-14(21)19-16(17)20-15(9)24/h6,10-13,22-23H,3-5,7H2,1-2H3,(H3,17,19,20,24)/t10-,11+,12+,13+/m1/s1
InChIKeyBEPKQZVBELIZTO-VOAKCMCISA-N
XLogP0.14
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxymethyl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 169308653
[[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154937440
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 136596521
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
CID 161118163
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one (CID 136928181) is 2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one is C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@H](O)[C@H]1OCP(=O)(OCC)OCC.
What is the InChIKey of 2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one?
The InChIKey is BEPKQZVBELIZTO-VOAKCMCISA-N. The full InChI is InChI=1S/C16H24N5O7P/c1-4-27-29(25,28-5-2)7-26-13-8(3)10(11(22)12(13)23)21-6-18-9-14(21)19-16(17)20-15(9)24/h6,10-13,22-23H,3-5,7H2,1-2H3,(H3,17,19,20,24)/t10-,11+,12+,13+/m1/s1.
What are the key properties of 2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one?
2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one has a molecular weight of 429.37 g/mol, XLogP of 0.14, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one is sourced from PubChem (CID 136928181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).