[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C20H28N8O13P2 — CID 135616723

About [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135616723) has the molecular formula C20H28N8O13P2 and a molecular weight of 650.43 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 135616723
• Molecular Formula: C20H28N8O13P2
• Molecular Weight: 650.43 g/mol
• Exact Mass: 650.13
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1N
• InChI: InChI=1S/C20H28N8O13P2/c1-8-4-27(20(31)24-16(8)21)14-3-10(12(40-14)6-37-42(32,33)34)41-43(35,36)38-5-11-9(29)2-13(39-11)28-7-23-15-17(28)25-19(22)26-18(15)30/h4,7,9-14,29H,2-3,5-6H2,1H3,(H,35,36)(H2,21,24,31)(H2,32,33,34)(H3,22,25,26,30)/t9-,10-,11+,12+,13+,14+/m0/s1
• InChIKey: GQIYDXHUXPQDHN-PRSXHHODSA-N
• XLogP: -1.60
• TPSA: 311.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.43
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	7
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 [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 135616723) is [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1N.

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

The InChIKey is GQIYDXHUXPQDHN-PRSXHHODSA-N. The full InChI is InChI=1S/C20H28N8O13P2/c1-8-4-27(20(31)24-16(8)21)14-3-10(12(40-14)6-37-42(32,33)34)41-43(35,36)38-5-11-9(29)2-13(39-11)28-7-23-15-17(28)25-19(22)26-18(15)30/h4,7,9-14,29H,2-3,5-6H2,1H3,(H,35,36)(H2,21,24,31)(H2,32,33,34)(H3,22,25,26,30)/t9-,10-,11+,12+,13+,14+/m0/s1.

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

[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 650.43 g/mol, XLogP of -1.60, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135616723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).