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

C19H27N8O16P3 — CID 136596438

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

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 136596438) has the molecular formula C19H27N8O16P3 and a molecular weight of 716.39 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 136596438
• Molecular Formula: C19H27N8O16P3
• Molecular Weight: 716.39 g/mol
• Exact Mass: 716.08
• IUPAC Name: [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: Nc1ccn([C@H]2C[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@H]3OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C19H27N8O16P3/c20-12-1-2-26(19(29)23-12)13-4-9(10(40-13)5-38-44(30,31)32)43-46(36,37)39-6-11-8(42-45(33,34)35)3-14(41-11)27-7-22-15-16(27)24-18(21)25-17(15)28/h1-2,7-11,13-14H,3-6H2,(H,36,37)(H2,20,23,29)(H2,30,31,32)(H2,33,34,35)(H3,21,24,25,28)/t8-,9-,10-,11-,13-,14-/m1/s1
• InChIKey: LRDSPJBRZKQTRO-DHXUVTFWSA-N
• XLogP: -1.79
• TPSA: 358.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.39
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	8
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,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (CID 136596438) is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is Nc1ccn([C@H]2C[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@H]3OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)n1.

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

The InChIKey is LRDSPJBRZKQTRO-DHXUVTFWSA-N. The full InChI is InChI=1S/C19H27N8O16P3/c20-12-1-2-26(19(29)23-12)13-4-9(10(40-13)5-38-44(30,31)32)43-46(36,37)39-6-11-8(42-45(33,34)35)3-14(41-11)27-7-22-15-16(27)24-18(21)25-17(15)28/h1-2,7-11,13-14H,3-6H2,(H,36,37)(H2,20,23,29)(H2,30,31,32)(H2,33,34,35)(H3,21,24,25,28)/t8-,9-,10-,11-,13-,14-/m1/s1.

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

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 716.39 g/mol, XLogP of -1.79, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 136596438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).