[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate

C24H36N9O14P — CID 136932920

About [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate (PubChem CID 136932920) has the molecular formula C24H36N9O14P and a molecular weight of 705.57 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 136932920
• Molecular Formula: C24H36N9O14P
• Molecular Weight: 705.57 g/mol
• Exact Mass: 705.21
• IUPAC Name: [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
• SMILES: COCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OCCOC)C2O)[C@@H](CO)O[C@H]1n1cnc(N)nc1=O
• InChI: InChI=1S/C24H36N9O14P/c1-40-3-5-42-16-14(35)12(46-20(16)32-9-27-13-18(32)29-23(26)30-19(13)36)8-44-48(38,39)47-15-11(7-34)45-21(17(15)43-6-4-41-2)33-10-28-22(25)31-24(33)37/h9-12,14-17,20-21,34-35H,3-8H2,1-2H3,(H,38,39)(H2,25,31,37)(H3,26,29,30,36)/t11-,12-,14?,15?,16+,17+,20-,21-/m1/s1
• InChIKey: ASNBXPSCQABTLL-LYIPHBLASA-N
• XLogP: -3.35
• TPSA: 314.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.57
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate (CID 136932920) is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate.

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

The canonical SMILES for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate is COCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OCCOC)C2O)[C@@H](CO)O[C@H]1n1cnc(N)nc1=O.

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

The InChIKey is ASNBXPSCQABTLL-LYIPHBLASA-N. The full InChI is InChI=1S/C24H36N9O14P/c1-40-3-5-42-16-14(35)12(46-20(16)32-9-27-13-18(32)29-23(26)30-19(13)36)8-44-48(38,39)47-15-11(7-34)45-21(17(15)43-6-4-41-2)33-10-28-22(25)31-24(33)37/h9-12,14-17,20-21,34-35H,3-8H2,1-2H3,(H,38,39)(H2,25,31,37)(H3,26,29,30,36)/t11-,12-,14?,15?,16+,17+,20-,21-/m1/s1.

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

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate has a molecular weight of 705.57 g/mol, XLogP of -3.35, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 136932920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).