4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

C10H13FN6O4 — CID 90254326

IUPAC4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
SMILESC[C@]1(N=[N+]=[N-])C(n2ccc(N)nc2=O)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C10H13FN6O4/c1-9(15-16-13)6(19)10(11,4-18)21-7(9)17-3-2-5(12)14-8(17)20/h2-3,6-7,18-19H,4H2,1H3,(H2,12,14,20)/t6-,7?,9+,10+/m0/s1
InChIKeyQZPTVSDZESWUDB-WKRYTIHPSA-N
MW300.25 g/mol
LogP-0.56
Rot. Bonds3

About 4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 90254326) has the molecular formula C10H13FN6O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
PubChem CID90254326
Molecular FormulaC10H13FN6O4
Molecular Weight300.25 g/mol
Exact Mass300.10
IUPAC Name4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
SMILESC[C@]1(N=[N+]=[N-])C(n2ccc(N)nc2=O)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C10H13FN6O4/c1-9(15-16-13)6(19)10(11,4-18)21-7(9)17-3-2-5(12)14-8(17)20/h2-3,6-7,18-19H,4H2,1H3,(H2,12,14,20)/t6-,7?,9+,10+/m0/s1
InChIKeyQZPTVSDZESWUDB-WKRYTIHPSA-N
XLogP-0.56
TPSA159.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
4-amino-1-[(2R,3R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59989916
4-amino-1-[(3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013899
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
4-amino-1-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 71503374
4-amino-1-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123389175
[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid
CID 24750913
4-amino-1-[(2R,3R,4S,5R)-5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 23519654
4-amino-1-[5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 22677591
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (CID 90254326) is 4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is C[C@]1(N=[N+]=[N-])C(n2ccc(N)nc2=O)O[C@](F)(CO)[C@H]1O.
What is the InChIKey of 4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is QZPTVSDZESWUDB-WKRYTIHPSA-N. The full InChI is InChI=1S/C10H13FN6O4/c1-9(15-16-13)6(19)10(11,4-18)21-7(9)17-3-2-5(12)14-8(17)20/h2-3,6-7,18-19H,4H2,1H3,(H2,12,14,20)/t6-,7?,9+,10+/m0/s1.
What are the key properties of 4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 300.25 g/mol, XLogP of -0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 90254326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).