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

C14H17N5O7 — CID 137159093

IUPAC9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one
SMILESCC(=O)[C@H](O)[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@]1(O)C(C)=O
InChIInChI=1S/C14H17N5O7/c1-4(20)7(22)9-14(25,5(2)21)8(23)12(26-9)19-3-16-6-10(19)17-13(15)18-11(6)24/h3,7-9,12,22-23,25H,1-2H3,(H3,15,17,18,24)/t7-,8+,9-,12-,14+/m0/s1
InChIKeyKTEUOSFSVOIUPZ-MFTDMCMBSA-N
MW367.32 g/mol
LogP-2.77
Rot. Bonds4

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

9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one (PubChem CID 137159093) has the molecular formula C14H17N5O7 and a molecular weight of 367.32 g/mol. Its IUPAC name is 9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one
PubChem CID137159093
Molecular FormulaC14H17N5O7
Molecular Weight367.32 g/mol
Exact Mass367.11
IUPAC Name9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one
SMILESCC(=O)[C@H](O)[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@]1(O)C(C)=O
InChIInChI=1S/C14H17N5O7/c1-4(20)7(22)9-14(25,5(2)21)8(23)12(26-9)19-3-16-6-10(19)17-13(15)18-11(6)24/h3,7-9,12,22-23,25H,1-2H3,(H3,15,17,18,24)/t7-,8+,9-,12-,14+/m0/s1
InChIKeyKTEUOSFSVOIUPZ-MFTDMCMBSA-N
XLogP-2.77
TPSA193.65 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.32
LogP ≤ 5-2.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one 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

1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 67633451
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
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-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136736177
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one
CID 137083331
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one
CID 144509043
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,4R,5R)-5-(hydrazinylmethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136663933

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one?
The IUPAC name of 9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one (CID 137159093) is 9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one?
The canonical SMILES for 9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one is CC(=O)[C@H](O)[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@]1(O)C(C)=O.
What is the InChIKey of 9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one?
The InChIKey is KTEUOSFSVOIUPZ-MFTDMCMBSA-N. The full InChI is InChI=1S/C14H17N5O7/c1-4(20)7(22)9-14(25,5(2)21)8(23)12(26-9)19-3-16-6-10(19)17-13(15)18-11(6)24/h3,7-9,12,22-23,25H,1-2H3,(H3,15,17,18,24)/t7-,8+,9-,12-,14+/m0/s1.
What are the key properties of 9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one?
9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one has a molecular weight of 367.32 g/mol, XLogP of -2.77, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one is sourced from PubChem (CID 137159093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).