2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one

C12H17N5O4 — CID 137081388

IUPAC2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
SMILESCCCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O
InChIInChI=1S/C12H17N5O4/c1-2-3-5-7(18)8(19)11(21-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h4-5,7-8,11,18-19H,2-3H2,1H3,(H3,13,15,16,20)
InChIKeyUYXJKMAFHXHWCN-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.88
Rot. Bonds3

About 2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one

2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one (PubChem CID 137081388) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
PubChem CID137081388
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
SMILESCCCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O
InChIInChI=1S/C12H17N5O4/c1-2-3-5-7(18)8(19)11(21-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h4-5,7-8,11,18-19H,2-3H2,1H3,(H3,13,15,16,20)
InChIKeyUYXJKMAFHXHWCN-UHFFFAOYSA-N
XLogP-0.88
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-[(2R,4R,5R)-5-(hydrazinylmethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136663933
N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 170548836
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
[(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
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
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
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136930563
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,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136622416

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one (CID 137081388) is 2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one is CCCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O.
What is the InChIKey of 2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one?
The InChIKey is UYXJKMAFHXHWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-2-3-5-7(18)8(19)11(21-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h4-5,7-8,11,18-19H,2-3H2,1H3,(H3,13,15,16,20).
What are the key properties of 2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one?
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one has a molecular weight of 295.30 g/mol, XLogP of -0.88, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one is sourced from PubChem (CID 137081388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).