5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione

C9H13N2O13P3S — CID 118476629

About 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione

5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 118476629) has the molecular formula C9H13N2O13P3S and a molecular weight of 482.19 g/mol. Its IUPAC name is 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 118476629
• Molecular Formula: C9H13N2O13P3S
• Molecular Weight: 482.19 g/mol
• Exact Mass: 481.94
• IUPAC Name: 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
• SMILES: O=c1[nH]cc([C@@H]2O[C@H](COP3(=S)OP(=O)(O)OP(=O)(O)O3)[C@H](O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C9H13N2O13P3S/c12-5-4(2-20-27(28)23-25(16,17)22-26(18,19)24-27)21-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,16,17)(H,18,19)(H2,10,11,14,15)/t4-,5+,6?,7+/m1/s1
• InChIKey: NUNVXJSNSRYVNA-SRFQBUKOSA-N
• XLogP: -1.27
• TPSA: 226.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.19
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione (CID 118476629) is 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc([C@@H]2O[C@H](COP3(=S)OP(=O)(O)OP(=O)(O)O3)[C@H](O)C2O)c(=O)[nH]1.

What is the InChIKey of 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione?

The InChIKey is NUNVXJSNSRYVNA-SRFQBUKOSA-N. The full InChI is InChI=1S/C9H13N2O13P3S/c12-5-4(2-20-27(28)23-25(16,17)22-26(18,19)24-27)21-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,16,17)(H,18,19)(H2,10,11,14,15)/t4-,5+,6?,7+/m1/s1.

What are the key properties of 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione?

5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 482.19 g/mol, XLogP of -1.27, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 118476629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).