[[(2R,3S,4R,5R)-5-[6-amino-8-(methylamino)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

C22H31N8O14P2+ — CID 50916829

About [[(2R,3S,4R,5R)-5-[6-amino-8-(methylamino)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-amino-8-(methylamino)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 50916829) has the molecular formula C22H31N8O14P2+ and a molecular weight of 693.48 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-amino-8-(methylamino)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-amino-8-(methylamino)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: 50916829
• Molecular Formula: C22H31N8O14P2+
• Molecular Weight: 693.48 g/mol
• Exact Mass: 693.14
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-amino-8-(methylamino)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: CNc1nc2c(N)ncnc2n1[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/C22H30N8O14P2/c1-25-22-28-12-17(23)26-8-27-19(12)30(22)21-16(34)14(32)11(43-21)7-41-46(38,39)44-45(36,37)40-6-10-13(31)15(33)20(42-10)29-4-2-3-9(5-29)18(24)35/h2-5,8,10-11,13-16,20-21,31-34H,6-7H2,1H3,(H6-,23,24,25,26,27,28,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: XUQWBVXUKRIHCE-NNYOXOHSSA-O
• XLogP: -2.97
• TPSA: 330.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.48
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	9
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-amino-8-(methylamino)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-amino-8-(methylamino)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 50916829) is [[(2R,3S,4R,5R)-5-[6-amino-8-(methylamino)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-amino-8-(methylamino)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-amino-8-(methylamino)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 CNc1nc2c(N)ncnc2n1[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-amino-8-(methylamino)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 XUQWBVXUKRIHCE-NNYOXOHSSA-O. The full InChI is InChI=1S/C22H30N8O14P2/c1-25-22-28-12-17(23)26-8-27-19(12)30(22)21-16(34)14(32)11(43-21)7-41-46(38,39)44-45(36,37)40-6-10-13(31)15(33)20(42-10)29-4-2-3-9(5-29)18(24)35/h2-5,8,10-11,13-16,20-21,31-34H,6-7H2,1H3,(H6-,23,24,25,26,27,28,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-amino-8-(methylamino)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-amino-8-(methylamino)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 693.48 g/mol, XLogP of -2.97, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-amino-8-(methylamino)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 50916829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).