sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate

C21H27N7NaO12P — CID 135565098

About sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate

sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate (PubChem CID 135565098) has the molecular formula C21H27N7NaO12P and a molecular weight of 623.45 g/mol. Its IUPAC name is sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate
• PubChem CID: 135565098
• Molecular Formula: C21H27N7NaO12P
• Molecular Weight: 623.45 g/mol
• Exact Mass: 623.14
• IUPAC Name: sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate
• SMILES: CO[C@@H]1[C@H](OP(=O)([O-])O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.[Na+]
• InChI: InChI=1S/C21H28N7O12P.Na/c1-8-4-27(21(33)26-17(8)31)12-3-9(10(5-29)37-12)39-41(34,35)40-14-11(6-30)38-19(15(14)36-2)28-7-23-13-16(28)24-20(22)25-18(13)32;/h4,7,9-12,14-15,19,29-30H,3,5-6H2,1-2H3,(H,34,35)(H,26,31,33)(H3,22,24,25,32);/q;+1/p-1/t9-,10+,11+,12+,14+,15+,19+;/m0./s1
• InChIKey: YGCYNXYBMZBEIT-CZNRTMFVSA-M
• XLogP: -6.01
• TPSA: 271.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.45
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate?

The IUPAC name of sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate (CID 135565098) is sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate.

What is the SMILES notation for sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate?

The canonical SMILES for sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate is CO[C@@H]1[C@H](OP(=O)([O-])O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.[Na+].

What is the InChIKey of sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate?

The InChIKey is YGCYNXYBMZBEIT-CZNRTMFVSA-M. The full InChI is InChI=1S/C21H28N7O12P.Na/c1-8-4-27(21(33)26-17(8)31)12-3-9(10(5-29)37-12)39-41(34,35)40-14-11(6-30)38-19(15(14)36-2)28-7-23-13-16(28)24-20(22)25-18(13)32;/h4,7,9-12,14-15,19,29-30H,3,5-6H2,1-2H3,(H,34,35)(H,26,31,33)(H3,22,24,25,32);/q;+1/p-1/t9-,10+,11+,12+,14+,15+,19+;/m0./s1.

What are the key properties of sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate?

sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate has a molecular weight of 623.45 g/mol, XLogP of -6.01, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate is sourced from PubChem (CID 135565098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).