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

C11H14FN2O8PS — CID 162744714

IUPAC[3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](C3(OP(=O)(O)O)CSC3)O2)cc1F
InChIInChI=1S/C11H14FN2O8PS/c12-5-2-14(10(17)13-9(5)16)7-1-6(15)8(21-7)11(3-24-4-11)22-23(18,19)20/h2,6-8,15H,1,3-4H2,(H,13,16,17)(H2,18,19,20)/t6-,7+,8-/m0/s1
InChIKeyJPXUCCVDEMXHQI-RNJXMRFFSA-N
MW384.28 g/mol
LogP-1.08
Rot. Bonds4

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

[3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate (PubChem CID 162744714) has the molecular formula C11H14FN2O8PS and a molecular weight of 384.28 g/mol. Its IUPAC name is [3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate
PubChem CID162744714
Molecular FormulaC11H14FN2O8PS
Molecular Weight384.28 g/mol
Exact Mass384.02
IUPAC Name[3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](C3(OP(=O)(O)O)CSC3)O2)cc1F
InChIInChI=1S/C11H14FN2O8PS/c12-5-2-14(10(17)13-9(5)16)7-1-6(15)8(21-7)11(3-24-4-11)22-23(18,19)20/h2,6-8,15H,1,3-4H2,(H,13,16,17)(H2,18,19,20)/t6-,7+,8-/m0/s1
InChIKeyJPXUCCVDEMXHQI-RNJXMRFFSA-N
XLogP-1.08
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate?
The IUPAC name of [3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate (CID 162744714) is [3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate?
The canonical SMILES for [3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](C3(OP(=O)(O)O)CSC3)O2)cc1F.
What is the InChIKey of [3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate?
The InChIKey is JPXUCCVDEMXHQI-RNJXMRFFSA-N. The full InChI is InChI=1S/C11H14FN2O8PS/c12-5-2-14(10(17)13-9(5)16)7-1-6(15)8(21-7)11(3-24-4-11)22-23(18,19)20/h2,6-8,15H,1,3-4H2,(H,13,16,17)(H2,18,19,20)/t6-,7+,8-/m0/s1.
What are the key properties of [3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate?
[3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate has a molecular weight of 384.28 g/mol, XLogP of -1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 162744714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).