[(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate

C10H11FN3O8P — CID 170689150

IUPAC[(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate
SMILESN#C[C@H](OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C10H11FN3O8P/c11-4-3-14(10(17)13-9(4)16)7-1-5(15)8(21-7)6(2-12)22-23(18,19)20/h3,5-8,15H,1H2,(H,13,16,17)(H2,18,19,20)/t5?,6-,7+,8-/m0/s1
InChIKeyNOUKNEWDWYWIKC-VMEVTNHQSA-N
MW351.18 g/mol
LogP-1.67
Rot. Bonds4

About [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate

[(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate (PubChem CID 170689150) has the molecular formula C10H11FN3O8P and a molecular weight of 351.18 g/mol. Its IUPAC name is [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate
PubChem CID170689150
Molecular FormulaC10H11FN3O8P
Molecular Weight351.18 g/mol
Exact Mass351.03
IUPAC Name[(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate
SMILESN#C[C@H](OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C10H11FN3O8P/c11-4-3-14(10(17)13-9(4)16)7-1-5(15)8(21-7)6(2-12)22-23(18,19)20/h3,5-8,15H,1H2,(H,13,16,17)(H2,18,19,20)/t5?,6-,7+,8-/m0/s1
InChIKeyNOUKNEWDWYWIKC-VMEVTNHQSA-N
XLogP-1.67
TPSA174.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate with MolForge

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Related Compounds

[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 170689111
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate
CID 162744337
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethenyl dihydrogen phosphate
CID 170689089
[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122185409
[1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate
CID 170688842
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
[3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate
CID 162744714
[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate
CID 170689260
(5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 70610848
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
CID 90191218

Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate?
The IUPAC name of [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate (CID 170689150) is [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate.
What is the SMILES notation for [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate?
The canonical SMILES for [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate is N#C[C@H](OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate?
The InChIKey is NOUKNEWDWYWIKC-VMEVTNHQSA-N. The full InChI is InChI=1S/C10H11FN3O8P/c11-4-3-14(10(17)13-9(4)16)7-1-5(15)8(21-7)6(2-12)22-23(18,19)20/h3,5-8,15H,1H2,(H,13,16,17)(H2,18,19,20)/t5?,6-,7+,8-/m0/s1.
What are the key properties of [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate?
[(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate has a molecular weight of 351.18 g/mol, XLogP of -1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate is sourced from PubChem (CID 170689150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).