[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

C20H26N10O12P2 — CID 175626169

About [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 175626169) has the molecular formula C20H26N10O12P2 and a molecular weight of 660.43 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 175626169
• Molecular Formula: C20H26N10O12P2
• Molecular Weight: 660.43 g/mol
• Exact Mass: 660.12
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)O[C@H]2C(O)[C@H](n3c(=O)[nH]c4c(N)ncnc43)O[C@@H]2COP(=O)(O)O)O1
• InChI: InChI=1S/C20H26N10O12P2/c21-15-11-17(25-5-23-15)29(7-27-11)10-2-1-8(40-10)3-39-44(36,37)42-14-9(4-38-43(33,34)35)41-19(13(14)31)30-18-12(28-20(30)32)16(22)24-6-26-18/h5-10,13-14,19,31H,1-4H2,(H,28,32)(H,36,37)(H2,21,23,25)(H2,22,24,26)(H2,33,34,35)/t8-,9+,10+,13?,14+,19+/m0/s1
• InChIKey: CCTFKRFLTSOSHL-IDBPLNGVSA-N
• XLogP: -1.33
• TPSA: 320.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.43
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 175626169) is [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)O[C@H]2C(O)[C@H](n3c(=O)[nH]c4c(N)ncnc43)O[C@@H]2COP(=O)(O)O)O1.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is CCTFKRFLTSOSHL-IDBPLNGVSA-N. The full InChI is InChI=1S/C20H26N10O12P2/c21-15-11-17(25-5-23-15)29(7-27-11)10-2-1-8(40-10)3-39-44(36,37)42-14-9(4-38-43(33,34)35)41-19(13(14)31)30-18-12(28-20(30)32)16(22)24-6-26-18/h5-10,13-14,19,31H,1-4H2,(H,28,32)(H,36,37)(H2,21,23,25)(H2,22,24,26)(H2,33,34,35)/t8-,9+,10+,13?,14+,19+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 660.43 g/mol, XLogP of -1.33, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 175626169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).