2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one

C13H15FN4O5 — CID 163905090

IUPAC2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESCO[C@]12O[C@@H](C3C=Nc4c(nc(N)[nH]c4=O)C3)[C@H](F)[C@]1(O)C2O
InChIInChI=1S/C13H15FN4O5/c1-22-13-10(20)12(13,21)8(14)7(23-13)4-2-5-6(16-3-4)9(19)18-11(15)17-5/h3-4,7-8,10,20-21H,2H2,1H3,(H3,15,17,18,19)/t4?,7-,8-,10?,12-,13+/m0/s1
InChIKeyQNFMWAJLJHUUPU-ZQZMLHBUSA-N
MW326.28 g/mol
LogP-1.59
Rot. Bonds2

About 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one

2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one (PubChem CID 163905090) has the molecular formula C13H15FN4O5 and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one
PubChem CID163905090
Molecular FormulaC13H15FN4O5
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESCO[C@]12O[C@@H](C3C=Nc4c(nc(N)[nH]c4=O)C3)[C@H](F)[C@]1(O)C2O
InChIInChI=1S/C13H15FN4O5/c1-22-13-10(20)12(13,21)8(14)7(23-13)4-2-5-6(16-3-4)9(19)18-11(15)17-5/h3-4,7-8,10,20-21H,2H2,1H3,(H3,15,17,18,19)/t4?,7-,8-,10?,12-,13+/m0/s1
InChIKeyQNFMWAJLJHUUPU-ZQZMLHBUSA-N
XLogP-1.59
TPSA143.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

[(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 163764376
2-amino-7-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,7-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 137213669
[[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137282444
2-amino-8-methyl-7,8,9,10-tetrahydro-3H-pyrimido[5,4-b]azocin-4-one
CID 170263150
2-amino-7-tert-butyl-3,7-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 139393567
2-amino-6-methyl-3,7-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 161411799
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-7-ethyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136927073
2-amino-9-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137277013
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164881927
2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 142544203

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one (CID 163905090) is 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one is CO[C@]12O[C@@H](C3C=Nc4c(nc(N)[nH]c4=O)C3)[C@H](F)[C@]1(O)C2O.
What is the InChIKey of 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is QNFMWAJLJHUUPU-ZQZMLHBUSA-N. The full InChI is InChI=1S/C13H15FN4O5/c1-22-13-10(20)12(13,21)8(14)7(23-13)4-2-5-6(16-3-4)9(19)18-11(15)17-5/h3-4,7-8,10,20-21H,2H2,1H3,(H3,15,17,18,19)/t4?,7-,8-,10?,12-,13+/m0/s1.
What are the key properties of 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one?
2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 326.28 g/mol, XLogP of -1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 163905090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).