2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one

C18H21N5O3 — CID 137160826

IUPAC2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COC2CCCC(c3ccccc3)OC2)c(=O)[nH]1
InChIInChI=1S/C18H21N5O3/c19-18-21-16-15(17(24)22-18)20-10-23(16)11-26-13-7-4-8-14(25-9-13)12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2,(H3,19,21,22,24)
InChIKeyMSMVBEJDYGNYHD-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.99
Rot. Bonds4

About 2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one

2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one (PubChem CID 137160826) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one
PubChem CID137160826
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COC2CCCC(c3ccccc3)OC2)c(=O)[nH]1
InChIInChI=1S/C18H21N5O3/c19-18-21-16-15(17(24)22-18)20-10-23(16)11-26-13-7-4-8-14(25-9-13)12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2,(H3,19,21,22,24)
InChIKeyMSMVBEJDYGNYHD-UHFFFAOYSA-N
XLogP1.99
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one
CID 135409561
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)
CID 135446834
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-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one
CID 136771347
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-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
CID 135625260
2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135745171

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one (CID 137160826) is 2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one is Nc1nc2c(ncn2COC2CCCC(c3ccccc3)OC2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one?
The InChIKey is MSMVBEJDYGNYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c19-18-21-16-15(17(24)22-18)20-10-23(16)11-26-13-7-4-8-14(25-9-13)12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2,(H3,19,21,22,24).
What are the key properties of 2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one?
2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one has a molecular weight of 355.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 137160826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).