[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride

C25H39ClN11O9P — CID 44614440

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride (PubChem CID 44614440) has the molecular formula C25H39ClN11O9P and a molecular weight of 704.08 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride
• PubChem CID: 44614440
• Molecular Formula: C25H39ClN11O9P
• Molecular Weight: 704.08 g/mol
• Exact Mass: 703.24
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride
• SMILES: Cl.NC(N)=NCCCCCNc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)n1
• InChI: InChI=1S/C25H38N11O9P.ClH/c26-22-21-23(32-12-31-22)36(13-33-21)19-8-14(38)17(44-19)11-42-46(40,41)45-15-9-20(43-16(15)10-37)35-7-4-18(34-25(35)39)29-5-2-1-3-6-30-24(27)28;/h4,7,12-17,19-20,37-38H,1-3,5-6,8-11H2,(H,40,41)(H2,26,31,32)(H4,27,28,30)(H,29,34,39);1H/t14-,15-,16+,17+,19+,20+;/m0./s1
• InChIKey: DRFBPPXOFCFXIE-CPQZFRIVSA-N
• XLogP: -0.63
• TPSA: 295.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.08
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride (CID 44614440) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride is Cl.NC(N)=NCCCCCNc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)n1.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride?

The InChIKey is DRFBPPXOFCFXIE-CPQZFRIVSA-N. The full InChI is InChI=1S/C25H38N11O9P.ClH/c26-22-21-23(32-12-31-22)36(13-33-21)19-8-14(38)17(44-19)11-42-46(40,41)45-15-9-20(43-16(15)10-37)35-7-4-18(34-25(35)39)29-5-2-1-3-6-30-24(27)28;/h4,7,12-17,19-20,37-38H,1-3,5-6,8-11H2,(H,40,41)(H2,26,31,32)(H4,27,28,30)(H,29,34,39);1H/t14-,15-,16+,17+,19+,20+;/m0./s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride has a molecular weight of 704.08 g/mol, XLogP of -0.63, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-[4-[5-(diaminomethylideneamino)pentylamino]-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;hydrochloride is sourced from PubChem (CID 44614440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).