[(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate

C21H22N6O14P- — CID 166446034

About [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate

[(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate (PubChem CID 166446034) has the molecular formula C21H22N6O14P- and a molecular weight of 613.41 g/mol. Its IUPAC name is [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate
• PubChem CID: 166446034
• Molecular Formula: C21H22N6O14P-
• Molecular Weight: 613.41 g/mol
• Exact Mass: 613.09
• IUPAC Name: [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate
• SMILES: CC(OC(=O)Nc1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])[O-])C(O)C1O)c1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C21H23N6O14P/c1-8(9-3-11-12(38-7-37-11)4-10(9)27(32)33)40-21(31)24-20-22-17-14(18(30)23-20)25(2)6-26(17)19-16(29)15(28)13(41-19)5-39-42(34,35)36/h3-4,6,8,13,15-16,19,28-29H,5,7H2,1-2H3,(H3-,22,23,24,30,31,34,35,36)/p-1/t8?,13-,15?,16?,19-/m1/s1
• InChIKey: SETIDVVLPALSTI-CDCHXZLHSA-M
• XLogP: -2.04
• TPSA: 276.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.41
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate?

The IUPAC name of [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate (CID 166446034) is [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate.

What is the SMILES notation for [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate?

The canonical SMILES for [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate is CC(OC(=O)Nc1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])[O-])C(O)C1O)c1cc2c(cc1[N+](=O)[O-])OCO2.

What is the InChIKey of [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate?

The InChIKey is SETIDVVLPALSTI-CDCHXZLHSA-M. The full InChI is InChI=1S/C21H23N6O14P/c1-8(9-3-11-12(38-7-37-11)4-10(9)27(32)33)40-21(31)24-20-22-17-14(18(30)23-20)25(2)6-26(17)19-16(29)15(28)13(41-19)5-39-42(34,35)36/h3-4,6,8,13,15-16,19,28-29H,5,7H2,1-2H3,(H3-,22,23,24,30,31,34,35,36)/p-1/t8?,13-,15?,16?,19-/m1/s1.

What are the key properties of [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate?

[(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate has a molecular weight of 613.41 g/mol, XLogP of -2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 166446034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).