[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

C12H15N5O6 — CID 136752831

IUPAC[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15N5O6/c1-4(18)22-2-5-7(19)8(20)11(23-5)17-3-14-6-9(17)15-12(13)16-10(6)21/h3,5,7-8,11,19-20H,2H2,1H3,(H3,13,15,16,21)/t5-,7+,8-,11+/m0/s1
InChIKeyBSPZZSXFWWMDMA-IZCITBFLSA-N
MW325.28 g/mol
LogP-2.12
Rot. Bonds3

About [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 136752831) has the molecular formula C12H15N5O6 and a molecular weight of 325.28 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID136752831
Molecular FormulaC12H15N5O6
Molecular Weight325.28 g/mol
Exact Mass325.10
IUPAC Name[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15N5O6/c1-4(18)22-2-5-7(19)8(20)11(23-5)17-3-14-6-9(17)15-12(13)16-10(6)21/h3,5,7-8,11,19-20H,2H2,1H3,(H3,13,15,16,21)/t5-,7+,8-,11+/m0/s1
InChIKeyBSPZZSXFWWMDMA-IZCITBFLSA-N
XLogP-2.12
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(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-hydroxy-oxophosphanium
CID 135566260
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-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
CID 135887834
CID 135887834
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 136752831) is [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is BSPZZSXFWWMDMA-IZCITBFLSA-N. The full InChI is InChI=1S/C12H15N5O6/c1-4(18)22-2-5-7(19)8(20)11(23-5)17-3-14-6-9(17)15-12(13)16-10(6)21/h3,5,7-8,11,19-20H,2H2,1H3,(H3,13,15,16,21)/t5-,7+,8-,11+/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 325.28 g/mol, XLogP of -2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 136752831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).