2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one

C13H17N5O5 — CID 144509043

IUPAC2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one
SMILESC=C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C13H17N5O5/c1-3-5(19)7-8(20)13(2,22)11(23-7)18-4-15-6-9(18)16-12(14)17-10(6)21/h3-5,7-8,11,19-20,22H,1H2,2H3,(H3,14,16,17,21)/t5-,7-,8-,11-,13-/m1/s1
InChIKeyXOEWCIIPZYJBNW-DJOSKTDSSA-N
MW323.31 g/mol
LogP-1.74
Rot. Bonds3

About 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one (PubChem CID 144509043) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one
PubChem CID144509043
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one
SMILESC=C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C13H17N5O5/c1-3-5(19)7-8(20)13(2,22)11(23-7)18-4-15-6-9(18)16-12(14)17-10(6)21/h3-5,7-8,11,19-20,22H,1H2,2H3,(H3,14,16,17,21)/t5-,7-,8-,11-,13-/m1/s1
InChIKeyXOEWCIIPZYJBNW-DJOSKTDSSA-N
XLogP-1.74
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 145393294
[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid
CID 171380298
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 141260308
2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137058076
2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136980531
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135513100
2-amino-9-[(1R,2R,3R)-2-hydroxy-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468004
2-amino-9-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135515414
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 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) is 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one is C=C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one?
The InChIKey is XOEWCIIPZYJBNW-DJOSKTDSSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-3-5(19)7-8(20)13(2,22)11(23-7)18-4-15-6-9(18)16-12(14)17-10(6)21/h3-5,7-8,11,19-20,22H,1H2,2H3,(H3,14,16,17,21)/t5-,7-,8-,11-,13-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one has a molecular weight of 323.31 g/mol, XLogP of -1.74, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 144509043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).