[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid

C30H37N11O21P3+ — CID 176877556

About [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid

[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid (PubChem CID 176877556) has the molecular formula C30H37N11O21P3+ and a molecular weight of 980.60 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
• PubChem CID: 176877556
• Molecular Formula: C30H37N11O21P3+
• Molecular Weight: 980.60 g/mol
• Exact Mass: 980.14
• IUPAC Name: [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3O)C(O)[C@@H]2O)c2nc(NC(=O)OCc3ccccc3[N+](=O)[O-])[nH]c(=O)c21
• InChI: InChI=1S/C30H36N11O21P3/c1-38-10-40(23-17(38)25(47)36-29(34-23)37-30(48)57-6-12-4-2-3-5-13(12)41(49)50)27-21(45)18(42)14(61-27)7-58-63(51,52)11-64(53,54)62-65(55,56)59-8-15-19(43)20(44)26(60-15)39-9-32-16-22(39)33-28(31)35-24(16)46/h2-5,9-10,14-15,18-21,26-27,42-45H,6-8,11H2,1H3,(H7-,31,33,34,35,36,37,46,47,48,51,52,53,54,55,56)/p+1/t14-,15-,18?,19+,20?,21+,26-,27-/m1/s1
• InChIKey: QQMJEFPKYHXDQX-OMWFRYCZSA-O
• XLogP: -2.36
• TPSA: 464.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.60
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

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,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?

The IUPAC name of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid (CID 176877556) is [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid.

What is the SMILES notation for [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?

The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid is Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3O)C(O)[C@@H]2O)c2nc(NC(=O)OCc3ccccc3[N+](=O)[O-])[nH]c(=O)c21.

What is the InChIKey of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?

The InChIKey is QQMJEFPKYHXDQX-OMWFRYCZSA-O. The full InChI is InChI=1S/C30H36N11O21P3/c1-38-10-40(23-17(38)25(47)36-29(34-23)37-30(48)57-6-12-4-2-3-5-13(12)41(49)50)27-21(45)18(42)14(61-27)7-58-63(51,52)11-64(53,54)62-65(55,56)59-8-15-19(43)20(44)26(60-15)39-9-32-16-22(39)33-28(31)35-24(16)46/h2-5,9-10,14-15,18-21,26-27,42-45H,6-8,11H2,1H3,(H7-,31,33,34,35,36,37,46,47,48,51,52,53,54,55,56)/p+1/t14-,15-,18?,19+,20?,21+,26-,27-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?

[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid has a molecular weight of 980.60 g/mol, XLogP of -2.36, 16 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[(2R,4S,5R)-3,4-dihydroxy-5-[7-methyl-2-[(2-nitrophenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 176877556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).