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

C13H17N5O6 — CID 22794427

IUPAC[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)[nH]c(=O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H17N5O6/c1-2-6(19)23-3-5-8(20)9(21)12(24-5)18-4-15-7-10(14)16-13(22)17-11(7)18/h4-5,8-9,12,20-21H,2-3H2,1H3,(H3,14,16,17,22)/t5-,8-,9-,12-/m1/s1
InChIKeySGKHINSNKNYRQF-JJNLEZRASA-N
MW339.31 g/mol
LogP-1.73
Rot. Bonds4

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

[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate (PubChem CID 22794427) has the molecular formula C13H17N5O6 and a molecular weight of 339.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
PubChem CID22794427
Molecular FormulaC13H17N5O6
Molecular Weight339.31 g/mol
Exact Mass339.12
IUPAC Name[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)[nH]c(=O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H17N5O6/c1-2-6(19)23-3-5-8(20)9(21)12(24-5)18-4-15-7-10(14)16-13(22)17-11(7)18/h4-5,8-9,12,20-21H,2-3H2,1H3,(H3,14,16,17,22)/t5-,8-,9-,12-/m1/s1
InChIKeySGKHINSNKNYRQF-JJNLEZRASA-N
XLogP-1.73
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
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
6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-2-thione
CID 57162002
[2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate
CID 170376918
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)-1H-purin-2-one
CID 15216863
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methoxyacetate
CID 13038370
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 146474585

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate (CID 22794427) is [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)[nH]c(=O)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate?
The InChIKey is SGKHINSNKNYRQF-JJNLEZRASA-N. The full InChI is InChI=1S/C13H17N5O6/c1-2-6(19)23-3-5-8(20)9(21)12(24-5)18-4-15-7-10(14)16-13(22)17-11(7)18/h4-5,8-9,12,20-21H,2-3H2,1H3,(H3,14,16,17,22)/t5-,8-,9-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate?
[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate has a molecular weight of 339.31 g/mol, XLogP of -1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate is sourced from PubChem (CID 22794427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).