2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one

C15H16ClN5O4 — CID 135745173

IUPAC2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COC(CO)COc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C15H16ClN5O4/c16-9-1-3-10(4-2-9)24-6-11(5-22)25-8-21-7-18-12-13(21)19-15(17)20-14(12)23/h1-4,7,11,22H,5-6,8H2,(H3,17,19,20,23)
InChIKeyGOWFIFQAUMYZRU-UHFFFAOYSA-N
MW365.78 g/mol
LogP0.77
Rot. Bonds7

About 2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one

2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one (PubChem CID 135745173) has the molecular formula C15H16ClN5O4 and a molecular weight of 365.78 g/mol. Its IUPAC name is 2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
PubChem CID135745173
Molecular FormulaC15H16ClN5O4
Molecular Weight365.78 g/mol
Exact Mass365.09
IUPAC Name2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COC(CO)COc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C15H16ClN5O4/c16-9-1-3-10(4-2-9)24-6-11(5-22)25-8-21-7-18-12-13(21)19-15(17)20-14(12)23/h1-4,7,11,22H,5-6,8H2,(H3,17,19,20,23)
InChIKeyGOWFIFQAUMYZRU-UHFFFAOYSA-N
XLogP0.77
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclobutane-1-carboxylate
CID 139679517
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate
CID 139679509
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
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-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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one (CID 135745173) is 2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one is Nc1nc2c(ncn2COC(CO)COc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one?
The InChIKey is GOWFIFQAUMYZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O4/c16-9-1-3-10(4-2-9)24-6-11(5-22)25-8-21-7-18-12-13(21)19-15(17)20-14(12)23/h1-4,7,11,22H,5-6,8H2,(H3,17,19,20,23).
What are the key properties of 2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one?
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one has a molecular weight of 365.78 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135745173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).