5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C17H16ClF2N2O8PS — CID 118302544

About 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 118302544) has the molecular formula C17H16ClF2N2O8PS and a molecular weight of 512.81 g/mol. Its IUPAC name is 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 118302544
• Molecular Formula: C17H16ClF2N2O8PS
• Molecular Weight: 512.81 g/mol
• Exact Mass: 512.00
• IUPAC Name: 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@H]2O)cc1Cl
• InChI: InChI=1S/C17H16ClF2N2O8PS/c18-9-5-22(16(26)21-13(9)25)14-11(23)12(24)17(29-14,15(19)20)7-28-31(32)27-6-8-3-1-2-4-10(8)30-31/h1-5,11-12,14-15,23-24H,6-7H2,(H,21,25,26)/t11-,12+,14-,17-,31?/m1/s1
• InChIKey: UQWDBZWRFDPPBD-RFCDWTAVSA-N
• XLogP: 1.29
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.81
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 118302544) is 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@H]2O)cc1Cl.

What is the InChIKey of 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is UQWDBZWRFDPPBD-RFCDWTAVSA-N. The full InChI is InChI=1S/C17H16ClF2N2O8PS/c18-9-5-22(16(26)21-13(9)25)14-11(23)12(24)17(29-14,15(19)20)7-28-31(32)27-6-8-3-1-2-4-10(8)30-31/h1-5,11-12,14-15,23-24H,6-7H2,(H,21,25,26)/t11-,12+,14-,17-,31?/m1/s1.

What are the key properties of 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 512.81 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 118302544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).