2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one

C11H17N5O4 — CID 135480731

IUPAC2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one
SMILESCCC(CO)(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H17N5O4/c1-2-11(3-17,4-18)20-6-16-5-13-7-8(16)14-10(12)15-9(7)19/h5,17-18H,2-4,6H2,1H3,(H3,12,14,15,19)
InChIKeyZXGSFVGOIMOHIH-UHFFFAOYSA-N
MW283.29 g/mol
LogP-1.19
Rot. Bonds6

About 2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one

2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one (PubChem CID 135480731) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one
PubChem CID135480731
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Name2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one
SMILESCCC(CO)(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H17N5O4/c1-2-11(3-17,4-18)20-6-16-5-13-7-8(16)14-10(12)15-9(7)19/h5,17-18H,2-4,6H2,1H3,(H3,12,14,15,19)
InChIKeyZXGSFVGOIMOHIH-UHFFFAOYSA-N
XLogP-1.19
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
(2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid
CID 163202801
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one
CID 168886419
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one (CID 135480731) is 2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one is CCC(CO)(CO)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one?
The InChIKey is ZXGSFVGOIMOHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-2-11(3-17,4-18)20-6-16-5-13-7-8(16)14-10(12)15-9(7)19/h5,17-18H,2-4,6H2,1H3,(H3,12,14,15,19).
What are the key properties of 2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one?
2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one has a molecular weight of 283.29 g/mol, XLogP of -1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135480731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).