2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one

C23H23N5O5 — CID 137123677

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COCc3ccc(-c4ccccc4)cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C23H23N5O5/c24-23-26-20-17(21(31)27-23)25-12-28(20)22-19(30)18(29)16(33-22)11-32-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12,16,18-19,22,29-30H,10-11H2,(H3,24,26,27,31)/t16-,18-,19-,22-/m1/s1
InChIKeyLPRIFPJMXSKLOZ-WGQQHEPDSA-N
MW449.47 g/mol
LogP1.20
Rot. Bonds6

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 137123677) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID137123677
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COCc3ccc(-c4ccccc4)cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C23H23N5O5/c24-23-26-20-17(21(31)27-23)25-12-28(20)22-19(30)18(29)16(33-22)11-32-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12,16,18-19,22,29-30H,10-11H2,(H3,24,26,27,31)/t16-,18-,19-,22-/m1/s1
InChIKeyLPRIFPJMXSKLOZ-WGQQHEPDSA-N
XLogP1.20
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 135566260
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate
CID 137279641
3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid
CID 135513774
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate
CID 135545241
2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136622416
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135460969
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(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
2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 135508741

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 137123677) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](COCc3ccc(-c4ccccc4)cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is LPRIFPJMXSKLOZ-WGQQHEPDSA-N. The full InChI is InChI=1S/C23H23N5O5/c24-23-26-20-17(21(31)27-23)25-12-28(20)22-19(30)18(29)16(33-22)11-32-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12,16,18-19,22,29-30H,10-11H2,(H3,24,26,27,31)/t16-,18-,19-,22-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 449.47 g/mol, XLogP of 1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137123677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).