[(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate

C24H31N6O11P — CID 136864073

About [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate (PubChem CID 136864073) has the molecular formula C24H31N6O11P and a molecular weight of 610.52 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 136864073
• Molecular Formula: C24H31N6O11P
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.18
• IUPAC Name: [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate
• SMILES: COc1ccc(COC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OP(=O)(O)O)c(C(C)=O)c1[N+](=O)[O-]
• InChI: InChI=1S/C24H31N6O11P/c1-12(2)8-25-24-27-22-20(23(32)28-24)26-11-29(22)18-7-16(41-42(35,36)37)17(40-18)10-39-9-14-5-6-15(38-4)21(30(33)34)19(14)13(3)31/h5-6,11-12,16-18H,7-10H2,1-4H3,(H2,35,36,37)(H2,25,27,28,32)/t16-,17+,18+/m0/s1
• InChIKey: YTTZRUGKUGWZSL-RCCFBDPRSA-N
• XLogP: 2.29
• TPSA: 230.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate (CID 136864073) is [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate is COc1ccc(COC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OP(=O)(O)O)c(C(C)=O)c1[N+](=O)[O-].

What is the InChIKey of [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate?

The InChIKey is YTTZRUGKUGWZSL-RCCFBDPRSA-N. The full InChI is InChI=1S/C24H31N6O11P/c1-12(2)8-25-24-27-22-20(23(32)28-24)26-11-29(22)18-7-16(41-42(35,36)37)17(40-18)10-39-9-14-5-6-15(38-4)21(30(33)34)19(14)13(3)31/h5-6,11-12,16-18H,7-10H2,1-4H3,(H2,35,36,37)(H2,25,27,28,32)/t16-,17+,18+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate?

[(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate has a molecular weight of 610.52 g/mol, XLogP of 2.29, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 136864073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).