[[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate

C30H46N9O15P2+ — CID 121443529

About [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate

[[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate (PubChem CID 121443529) has the molecular formula C30H46N9O15P2+ and a molecular weight of 834.69 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate
• PubChem CID: 121443529
• Molecular Formula: C30H46N9O15P2+
• Molecular Weight: 834.69 g/mol
• Exact Mass: 834.26
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate
• SMILES: NCCCCCC(=O)NCCCNc1ncnc2c1ncn2[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
• InChI: InChI=1S/C30H45N9O15P2/c31-8-3-1-2-7-20(40)33-9-5-10-34-27-21-28(36-15-35-27)39(16-37-21)30-25(44)23(42)19(53-30)14-51-56(48,49)54-55(46,47)50-13-18-22(41)24(43)29(52-18)38-11-4-6-17(12-38)26(32)45/h4,6,11-12,15-16,18-19,22-25,29-30,41-44H,1-3,5,7-10,13-14,31H2,(H5-,32,33,34,35,36,40,45,46,47,48,49)/p+1/t18-,19-,22-,23-,24-,25-,29-,30-/m1/s1
• InChIKey: OEYUAIXLNTUBMG-ZTVSOPISSA-O
• XLogP: -2.16
• TPSA: 359.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.69
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate (CID 121443529) is [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate is NCCCCCC(=O)NCCCNc1ncnc2c1ncn2[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.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate?

The InChIKey is OEYUAIXLNTUBMG-ZTVSOPISSA-O. The full InChI is InChI=1S/C30H45N9O15P2/c31-8-3-1-2-7-20(40)33-9-5-10-34-27-21-28(36-15-35-27)39(16-37-21)30-25(44)23(42)19(53-30)14-51-56(48,49)54-55(46,47)50-13-18-22(41)24(43)29(52-18)38-11-4-6-17(12-38)26(32)45/h4,6,11-12,15-16,18-19,22-25,29-30,41-44H,1-3,5,7-10,13-14,31H2,(H5-,32,33,34,35,36,40,45,46,47,48,49)/p+1/t18-,19-,22-,23-,24-,25-,29-,30-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate?

[[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate has a molecular weight of 834.69 g/mol, XLogP of -2.16, 21 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-[3-(6-aminohexanoylamino)propylamino]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 hydrogen phosphate is sourced from PubChem (CID 121443529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).