1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione

C10H15N2O15P3 — CID 45104939

About 1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione (PubChem CID 45104939) has the molecular formula C10H15N2O15P3 and a molecular weight of 496.15 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione
• PubChem CID: 45104939
• Molecular Formula: C10H15N2O15P3
• Molecular Weight: 496.15 g/mol
• Exact Mass: 495.97
• IUPAC Name: 1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione
• SMILES: COc1cn([C@@H]2O[C@H](COP3(=O)OP(=O)(O)OP(=O)(O)O3)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N2O15P3/c1-22-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(24-9)3-23-30(21)26-28(17,18)25-29(19,20)27-30/h2,5-7,9,13-14H,3H2,1H3,(H,17,18)(H,19,20)(H,11,15,16)/t5-,6-,7-,9-/m1/s1
• InChIKey: SGGSGEQXJSXVTE-JXOAFFINSA-N
• XLogP: -1.45
• TPSA: 242.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.15
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione (CID 45104939) is 1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione is COc1cn([C@@H]2O[C@H](COP3(=O)OP(=O)(O)OP(=O)(O)O3)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

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

The InChIKey is SGGSGEQXJSXVTE-JXOAFFINSA-N. The full InChI is InChI=1S/C10H15N2O15P3/c1-22-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(24-9)3-23-30(21)26-28(17,18)25-29(19,20)27-30/h2,5-7,9,13-14H,3H2,1H3,(H,17,18)(H,19,20)(H,11,15,16)/t5-,6-,7-,9-/m1/s1.

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

1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione has a molecular weight of 496.15 g/mol, XLogP of -1.45, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione is sourced from PubChem (CID 45104939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).