4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C11H13FN6O4 — CID 155149152

IUPAC4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC=C(N=[N+]=[N-])[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H13FN6O4/c1-5(16-17-14)11(4-19)8(20)7(12)9(22-11)18-3-2-6(13)15-10(18)21/h2-3,7-9,19-20H,1,4H2,(H2,13,15,21)/t7-,8+,9-,11+/m1/s1
InChIKeyIIXJTCJKGLLLGB-LOKLDPHHSA-N
MW312.26 g/mol
LogP-0.39
Rot. Bonds4

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

4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 155149152) has the molecular formula C11H13FN6O4 and a molecular weight of 312.26 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID155149152
Molecular FormulaC11H13FN6O4
Molecular Weight312.26 g/mol
Exact Mass312.10
IUPAC Name4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC=C(N=[N+]=[N-])[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H13FN6O4/c1-5(16-17-14)11(4-19)8(20)7(12)9(22-11)18-3-2-6(13)15-10(18)21/h2-3,7-9,19-20H,1,4H2,(H2,13,15,21)/t7-,8+,9-,11+/m1/s1
InChIKeyIIXJTCJKGLLLGB-LOKLDPHHSA-N
XLogP-0.39
TPSA159.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 5-0.39
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-[(2R,3S,4R,5R)-5-(2-azidoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155466139
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 121430262
4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
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,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 157261634
1-[5-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 22677602
4-amino-1-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 71503374

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 155149152) is 4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C=C(N=[N+]=[N-])[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.
What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is IIXJTCJKGLLLGB-LOKLDPHHSA-N. The full InChI is InChI=1S/C11H13FN6O4/c1-5(16-17-14)11(4-19)8(20)7(12)9(22-11)18-3-2-6(13)15-10(18)21/h2-3,7-9,19-20H,1,4H2,(H2,13,15,21)/t7-,8+,9-,11+/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 312.26 g/mol, XLogP of -0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 155149152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).