2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one

C13H19N5O4 — CID 68772844

IUPAC2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one
SMILESCC(C)n1c(N)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C13H19N5O4/c1-6(2)18-12(21)10-11(16-13(18)14)17(5-15-10)9-3-7(20)8(4-19)22-9/h5-9,19-20H,3-4H2,1-2H3,(H2,14,16)/t7-,8+,9+/m0/s1
InChIKeyYRRNPQWAKBVBPH-DJLDLDEBSA-N
MW309.33 g/mol
LogP-0.60
Rot. Bonds3

About 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one (PubChem CID 68772844) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one
PubChem CID68772844
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one
SMILESCC(C)n1c(N)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C13H19N5O4/c1-6(2)18-12(21)10-11(16-13(18)14)17(5-15-10)9-3-7(20)8(4-19)22-9/h5-9,19-20H,3-4H2,1-2H3,(H2,14,16)/t7-,8+,9+/m0/s1
InChIKeyYRRNPQWAKBVBPH-DJLDLDEBSA-N
XLogP-0.60
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one
CID 58104966
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(6S,8S)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 135801427
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 162818088
[2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 69240257
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2R,3S,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10933976
3-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[1,2-a]purin-10-one
CID 154701352

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one (CID 68772844) is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one is CC(C)n1c(N)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one?
The InChIKey is YRRNPQWAKBVBPH-DJLDLDEBSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-6(2)18-12(21)10-11(16-13(18)14)17(5-15-10)9-3-7(20)8(4-19)22-9/h5-9,19-20H,3-4H2,1-2H3,(H2,14,16)/t7-,8+,9+/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one?
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one has a molecular weight of 309.33 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one is sourced from PubChem (CID 68772844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).