[[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C30H37N7O15P2 — CID 177410217

About [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 177410217) has the molecular formula C30H37N7O15P2 and a molecular weight of 797.61 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 177410217
• Molecular Formula: C30H37N7O15P2
• Molecular Weight: 797.61 g/mol
• Exact Mass: 797.18
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: CCCC(=O)N(c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(N)=O)c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)C1C=CC=C1
• InChI: InChI=1S/C30H37N7O15P2/c1-2-6-20(38)37(17-8-3-4-9-17)28-21-27(32-14-33-28)36(15-34-21)30-25(42)23(40)19(51-30)13-49-54(46,47)52-53(44,45)48-12-18-22(39)24(41)29(50-18)35-10-5-7-16(11-35)26(31)43/h3-5,7-11,14-15,17-19,22-25,29-30,39-42H,2,6,12-13H2,1H3,(H3-,31,43,44,45,46,47)/t18-,19-,22-,23-,24-,25-,29-,30-/m1/s1
• InChIKey: ROKPXKWSIIIYHO-ZTVSOPISSA-N
• XLogP: -1.60
• TPSA: 315.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.61
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 177410217) is [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is CCCC(=O)N(c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(N)=O)c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)C1C=CC=C1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is ROKPXKWSIIIYHO-ZTVSOPISSA-N. The full InChI is InChI=1S/C30H37N7O15P2/c1-2-6-20(38)37(17-8-3-4-9-17)28-21-27(32-14-33-28)36(15-34-21)30-25(42)23(40)19(51-30)13-49-54(46,47)52-53(44,45)48-12-18-22(39)24(41)29(50-18)35-10-5-7-16(11-35)26(31)43/h3-5,7-11,14-15,17-19,22-25,29-30,39-42H,2,6,12-13H2,1H3,(H3-,31,43,44,45,46,47)/t18-,19-,22-,23-,24-,25-,29-,30-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 797.61 g/mol, XLogP of -1.60, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-[butanoyl(cyclopenta-2,4-dien-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 177410217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).