2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one

C12H15F2N5O4 — CID 137062315

IUPAC2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
SMILESCOC1C(F)(CO)OC(n2cnc3c(=O)[nH]c(N)nc32)C1(C)F
InChIInChI=1S/C12H15F2N5O4/c1-11(13)8(22-2)12(14,3-20)23-9(11)19-4-16-5-6(19)17-10(15)18-7(5)21/h4,8-9,20H,3H2,1-2H3,(H3,15,17,18,21)
InChIKeyKKKRSTQOJNQJOV-UHFFFAOYSA-N
MW331.28 g/mol
LogP-0.37
Rot. Bonds3

About 2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one

2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one (PubChem CID 137062315) has the molecular formula C12H15F2N5O4 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
PubChem CID137062315
Molecular FormulaC12H15F2N5O4
Molecular Weight331.28 g/mol
Exact Mass331.11
IUPAC Name2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
SMILESCOC1C(F)(CO)OC(n2cnc3c(=O)[nH]c(N)nc32)C1(C)F
InChIInChI=1S/C12H15F2N5O4/c1-11(13)8(22-2)12(14,3-20)23-9(11)19-4-16-5-6(19)17-10(15)18-7(5)21/h4,8-9,20H,3H2,1-2H3,(H3,15,17,18,21)
InChIKeyKKKRSTQOJNQJOV-UHFFFAOYSA-N
XLogP-0.37
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137230343
2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxy-3,3-dimethyloxolan-2-yl]-1H-purin-6-one
CID 137282437
2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136981818
2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137058076
2-amino-9-[(1R,2S,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135445960
2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468005
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328
2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 171931093
2-amino-9-[(2R,5R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137159032
2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135399651
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one (CID 137062315) is 2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one is COC1C(F)(CO)OC(n2cnc3c(=O)[nH]c(N)nc32)C1(C)F.
What is the InChIKey of 2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one?
The InChIKey is KKKRSTQOJNQJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O4/c1-11(13)8(22-2)12(14,3-20)23-9(11)19-4-16-5-6(19)17-10(15)18-7(5)21/h4,8-9,20H,3H2,1-2H3,(H3,15,17,18,21).
What are the key properties of 2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one?
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one has a molecular weight of 331.28 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137062315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).