sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

C19H29N5NaO8P — CID 102427701

About sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate (PubChem CID 102427701) has the molecular formula C19H29N5NaO8P and a molecular weight of 509.43 g/mol. Its IUPAC name is sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate.

Molecular Properties

• Compound Name: sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
• PubChem CID: 102427701
• Molecular Formula: C19H29N5NaO8P
• Molecular Weight: 509.43 g/mol
• Exact Mass: 509.17
• IUPAC Name: sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
• SMILES: CCCCCCCCOC(=O)P(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c([O-])nc2=O)C[C@@H]1N=[N+]=[N-].[Na+]
• InChI: InChI=1S/C19H30N5O8P.Na/c1-3-4-5-6-7-8-9-30-19(27)33(28,29)31-12-15-14(22-23-20)10-16(32-15)24-11-13(2)17(25)21-18(24)26;/h11,14-16H,3-10,12H2,1-2H3,(H,28,29)(H,21,25,26);/q;+1/p-1/t14-,15+,16+;/m0./s1
• InChIKey: NYDXOCLFEQFOOT-FUQNERGOSA-M
• XLogP: 0.29
• TPSA: 188.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

The IUPAC name of sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate (CID 102427701) is sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate.

What is the SMILES notation for sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

The canonical SMILES for sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate is CCCCCCCCOC(=O)P(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c([O-])nc2=O)C[C@@H]1N=[N+]=[N-].[Na+].

What is the InChIKey of sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

The InChIKey is NYDXOCLFEQFOOT-FUQNERGOSA-M. The full InChI is InChI=1S/C19H30N5O8P.Na/c1-3-4-5-6-7-8-9-30-19(27)33(28,29)31-12-15-14(22-23-20)10-16(32-15)24-11-13(2)17(25)21-18(24)26;/h11,14-16H,3-10,12H2,1-2H3,(H,28,29)(H,21,25,26);/q;+1/p-1/t14-,15+,16+;/m0./s1.

What are the key properties of sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate has a molecular weight of 509.43 g/mol, XLogP of 0.29, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate is sourced from PubChem (CID 102427701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).