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

C12H16FN5O5 — CID 137058076

IUPAC2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
SMILESCC1(O)C(n2cnc3c(=O)[nH]c(N)nc32)OC(CO)(CF)C1O
InChIInChI=1S/C12H16FN5O5/c1-11(22)8(21)12(2-13,3-19)23-9(11)18-4-15-5-6(18)16-10(14)17-7(5)20/h4,8-9,19,21-22H,2-3H2,1H3,(H3,14,16,17,20)
InChIKeyBPOJZWHPMSYMGT-UHFFFAOYSA-N
MW329.29 g/mol
LogP-1.96
Rot. Bonds3

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

2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one (PubChem CID 137058076) has the molecular formula C12H16FN5O5 and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
PubChem CID137058076
Molecular FormulaC12H16FN5O5
Molecular Weight329.29 g/mol
Exact Mass329.11
IUPAC Name2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
SMILESCC1(O)C(n2cnc3c(=O)[nH]c(N)nc32)OC(CO)(CF)C1O
InChIInChI=1S/C12H16FN5O5/c1-11(22)8(21)12(2-13,3-19)23-9(11)18-4-15-5-6(18)16-10(14)17-7(5)20/h4,8-9,19,21-22H,2-3H2,1H3,(H3,14,16,17,20)
InChIKeyBPOJZWHPMSYMGT-UHFFFAOYSA-N
XLogP-1.96
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136981839
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
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,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135515414
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
CID 163986255
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one (CID 137058076) is 2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one is CC1(O)C(n2cnc3c(=O)[nH]c(N)nc32)OC(CO)(CF)C1O.
What is the InChIKey of 2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one?
The InChIKey is BPOJZWHPMSYMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O5/c1-11(22)8(21)12(2-13,3-19)23-9(11)18-4-15-5-6(18)16-10(14)17-7(5)20/h4,8-9,19,21-22H,2-3H2,1H3,(H3,14,16,17,20).
What are the key properties of 2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one?
2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one has a molecular weight of 329.29 g/mol, XLogP of -1.96, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137058076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).