2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one

C9H13N5O4 — CID 135398740

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IUPAC2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIInChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
InChIKeyIRSCQMHQWWYFCW-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.97
Rot. Bonds5

About 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one (PubChem CID 135398740) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
PubChem CID135398740
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIInChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
InChIKeyIRSCQMHQWWYFCW-UHFFFAOYSA-N
XLogP-1.97
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 136768433
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclobutane-1-carboxylate
CID 139679517
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate
CID 139679509

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one (CID 135398740) is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one is Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one?
The InChIKey is IRSCQMHQWWYFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17).
What are the key properties of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one?
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one has a molecular weight of 255.23 g/mol, XLogP of -1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one is sourced from PubChem (CID 135398740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).