[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

C19H28N8O13P2 — CID 140668925

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 140668925) has the molecular formula C19H28N8O13P2 and a molecular weight of 638.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 140668925
• Molecular Formula: C19H28N8O13P2
• Molecular Weight: 638.42 g/mol
• Exact Mass: 638.13
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: [H]/N=C1\CCN([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)C(=O)N1
• InChI: InChI=1S/C19H28N8O13P2/c20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27/h6-10,12,14-15,18,28-29H,1-5H2,(H,34,35)(H2,20,25,30)(H2,21,22,23)(H2,31,32,33)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
• InChIKey: SDSXUFQKZLIGPC-LNAOLWRRSA-N
• XLogP: -1.85
• TPSA: 307.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.42
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (CID 140668925) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is [H]/N=C1\CCN([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)C(=O)N1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is SDSXUFQKZLIGPC-LNAOLWRRSA-N. The full InChI is InChI=1S/C19H28N8O13P2/c20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27/h6-10,12,14-15,18,28-29H,1-5H2,(H,34,35)(H2,20,25,30)(H2,21,22,23)(H2,31,32,33)/t8-,9+,10+,12+,14+,15+,18+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 638.42 g/mol, XLogP of -1.85, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-imino-2-oxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 140668925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).