2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one

C19H28N10O7 — CID 135542231

IUPAC2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC(CO)CCO)c(=O)[nH]1.Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIInChI=1S/C10H15N5O3.C9H13N5O4/c11-10-13-8-7(9(18)14-10)12-5-15(8)3-6(4-17)1-2-16;10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h5-6,16-17H,1-4H2,(H3,11,13,14,18);3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
InChIKeyAHNYZCIDUUIOTN-UHFFFAOYSA-N
MW508.50 g/mol
LogP-3.28
Rot. Bonds10

About 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one (PubChem CID 135542231) has the molecular formula C19H28N10O7 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
PubChem CID135542231
Molecular FormulaC19H28N10O7
Molecular Weight508.50 g/mol
Exact Mass508.21
IUPAC Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC(CO)CCO)c(=O)[nH]1.Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIInChI=1S/C10H15N5O3.C9H13N5O4/c11-10-13-8-7(9(18)14-10)12-5-15(8)3-6(4-17)1-2-16;10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h5-6,16-17H,1-4H2,(H3,11,13,14,18);3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
InChIKeyAHNYZCIDUUIOTN-UHFFFAOYSA-N
XLogP-3.28
TPSA269.33 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 5-3.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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Launch Full Analysis

Related Compounds

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
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
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] 2-amino-3-methylbutanoate
CID 137151310
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one?
The IUPAC name of 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) is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one is Nc1nc2c(ncn2CC(CO)CCO)c(=O)[nH]1.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;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one?
The InChIKey is AHNYZCIDUUIOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3.C9H13N5O4/c11-10-13-8-7(9(18)14-10)12-5-15(8)3-6(4-17)1-2-16;10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h5-6,16-17H,1-4H2,(H3,11,13,14,18);3,5,15-16H,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-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one?
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one has a molecular weight of 508.50 g/mol, XLogP of -3.28, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one is sourced from PubChem (CID 135542231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).