2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one

C14H15N5O3 — CID 135407739

IUPAC2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CO[C@H](CO)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H15N5O3/c15-14-17-12-11(13(21)18-14)16-7-19(12)8-22-10(6-20)9-4-2-1-3-5-9/h1-5,7,10,20H,6,8H2,(H3,15,17,18,21)/t10-/m1/s1
InChIKeyJOTQXBNKAXDDSQ-SNVBAGLBSA-N
MW301.31 g/mol
LogP0.41
Rot. Bonds5

About 2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one

2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one (PubChem CID 135407739) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
PubChem CID135407739
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CO[C@H](CO)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H15N5O3/c15-14-17-12-11(13(21)18-14)16-7-19(12)8-22-10(6-20)9-4-2-1-3-5-9/h1-5,7,10,20H,6,8H2,(H3,15,17,18,21)/t10-/m1/s1
InChIKeyJOTQXBNKAXDDSQ-SNVBAGLBSA-N
XLogP0.41
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-[[(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)ethoxy-phenylmethyl]phosphonic acid
CID 135409020
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
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-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
[(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
CID 135531236
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one (CID 135407739) is 2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one is Nc1nc2c(ncn2CO[C@H](CO)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one?
The InChIKey is JOTQXBNKAXDDSQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15N5O3/c15-14-17-12-11(13(21)18-14)16-7-19(12)8-22-10(6-20)9-4-2-1-3-5-9/h1-5,7,10,20H,6,8H2,(H3,15,17,18,21)/t10-/m1/s1.
What are the key properties of 2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one?
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one has a molecular weight of 301.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one is sourced from PubChem (CID 135407739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).