[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate

C19H22N3O14P3 — CID 134885613

About [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate (PubChem CID 134885613) has the molecular formula C19H22N3O14P3 and a molecular weight of 609.31 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate
• PubChem CID: 134885613
• Molecular Formula: C19H22N3O14P3
• Molecular Weight: 609.31 g/mol
• Exact Mass: 609.03
• IUPAC Name: [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate
• SMILES: COCC(=O)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COP1OP(=O)(O)OP(=O)(O)O1
• InChI: InChI=1S/C19H22N3O14P3/c1-30-11-17(23)33-13-9-16(32-14(13)10-31-37-34-38(26,27)36-39(28,29)35-37)22-8-7-15(21-19(22)25)20-18(24)12-5-3-2-4-6-12/h2-8,13-14,16H,9-11H2,1H3,(H,26,27)(H,28,29)(H,20,21,24,25)/t13-,14+,16+/m0/s1
• InChIKey: YYKQXBTXJMJKRJ-SQWLQELKSA-N
• XLogP: 1.85
• TPSA: 220.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.31
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
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 [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate?

The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate (CID 134885613) is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate?

The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate is COCC(=O)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COP1OP(=O)(O)OP(=O)(O)O1.

What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate?

The InChIKey is YYKQXBTXJMJKRJ-SQWLQELKSA-N. The full InChI is InChI=1S/C19H22N3O14P3/c1-30-11-17(23)33-13-9-16(32-14(13)10-31-37-34-38(26,27)36-39(28,29)35-37)22-8-7-15(21-19(22)25)20-18(24)12-5-3-2-4-6-12/h2-8,13-14,16H,9-11H2,1H3,(H,26,27)(H,28,29)(H,20,21,24,25)/t13-,14+,16+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate?

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate has a molecular weight of 609.31 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-3-yl] 2-methoxyacetate is sourced from PubChem (CID 134885613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).