2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one

C16H19N5O4 — CID 135465634

IUPAC2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COC(CO)COCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H19N5O4/c17-16-19-14-13(15(23)20-16)18-9-21(14)10-25-12(6-22)8-24-7-11-4-2-1-3-5-11/h1-5,9,12,22H,6-8,10H2,(H3,17,19,20,23)
InChIKeyONTNBCKQGVXWOE-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.25
Rot. Bonds8

About 2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one

2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one (PubChem CID 135465634) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
PubChem CID135465634
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COC(CO)COCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H19N5O4/c17-16-19-14-13(15(23)20-16)18-9-21(14)10-25-12(6-22)8-24-7-11-4-2-1-3-5-11/h1-5,9,12,22H,6-8,10H2,(H3,17,19,20,23)
InChIKeyONTNBCKQGVXWOE-UHFFFAOYSA-N
XLogP0.25
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Ode-bn-pmeg
CID 135565845
8-Benzyloxycaffeine
CID 223566
AC1Nanky
CID 135506856
3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 513856
N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
CID 135467921
2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one
CID 135925138
benzyl (2S)-2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxy-propoxy]-phenoxy-phosphoryl]amino]propanoate
CID 137631493
benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 137654983
6H-Purin-6-one, 2-amino-9-(2-(benzoyloxy)ethoxy)-1,9-dihydro-
CID 135435095
[4-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzyloxymethyl]-phosphonic acid
CID 135678236
6-amino-3-(2-benzyloxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 503439
8-Bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione
CID 660438

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one (CID 135465634) is 2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one is Nc1nc2c(ncn2COC(CO)COCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The InChIKey is ONTNBCKQGVXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c17-16-19-14-13(15(23)20-16)18-9-21(14)10-25-12(6-22)8-24-7-11-4-2-1-3-5-11/h1-5,9,12,22H,6-8,10H2,(H3,17,19,20,23).
What are the key properties of 2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one?
2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one has a molecular weight of 345.36 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135465634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).