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

C28H33N7O15P2 — CID 53248458

IUPAC[[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)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
SMILESCOc1ccc(-c2nc3c(N)ncnc3n2[C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H]([n+]4cccc(C(N)=O)c4)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C28H33N7O15P2/c1-45-15-6-4-13(5-7-15)25-33-18-23(29)31-12-32-26(18)35(25)28-22(39)20(37)17(49-28)11-47-52(43,44)50-51(41,42)46-10-16-19(36)21(38)27(48-16)34-8-2-3-14(9-34)24(30)40/h2-9,12,16-17,19-22,27-28,36-39H,10-11H2,1H3,(H5-,29,30,31,32,40,41,42,43,44)/t16-,17-,19-,20-,21-,22-,27-,28-/m1/s1
InChIKeyUSYUUWIFGMNFOD-VGTXMLLDSA-N
MW769.55 g/mol
LogP-1.97
Rot. Bonds13

About [[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)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-amino-8-(4-methoxyphenyl)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 53248458) has the molecular formula C28H33N7O15P2 and a molecular weight of 769.55 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)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-amino-8-(4-methoxyphenyl)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 CID53248458
Molecular FormulaC28H33N7O15P2
Molecular Weight769.55 g/mol
Exact Mass769.15
IUPAC Name[[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)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
SMILESCOc1ccc(-c2nc3c(N)ncnc3n2[C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H]([n+]4cccc(C(N)=O)c4)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C28H33N7O15P2/c1-45-15-6-4-13(5-7-15)25-33-18-23(29)31-12-32-26(18)35(25)28-22(39)20(37)17(49-28)11-47-52(43,44)50-51(41,42)46-10-16-19(36)21(38)27(48-16)34-8-2-3-14(9-34)24(30)40/h2-9,12,16-17,19-22,27-28,36-39H,10-11H2,1H3,(H5-,29,30,31,32,40,41,42,43,44)/t16-,17-,19-,20-,21-,22-,27-,28-/m1/s1
InChIKeyUSYUUWIFGMNFOD-VGTXMLLDSA-N
XLogP-1.97
TPSA330.32 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.55
LogP ≤ 5-1.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)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-amino-8-(4-methoxyphenyl)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 53248458) is [[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)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-amino-8-(4-methoxyphenyl)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-amino-8-(4-methoxyphenyl)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 COc1ccc(-c2nc3c(N)ncnc3n2[C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H]([n+]4cccc(C(N)=O)c4)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)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 USYUUWIFGMNFOD-VGTXMLLDSA-N. The full InChI is InChI=1S/C28H33N7O15P2/c1-45-15-6-4-13(5-7-15)25-33-18-23(29)31-12-32-26(18)35(25)28-22(39)20(37)17(49-28)11-47-52(43,44)50-51(41,42)46-10-16-19(36)21(38)27(48-16)34-8-2-3-14(9-34)24(30)40/h2-9,12,16-17,19-22,27-28,36-39H,10-11H2,1H3,(H5-,29,30,31,32,40,41,42,43,44)/t16-,17-,19-,20-,21-,22-,27-,28-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)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-amino-8-(4-methoxyphenyl)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 769.55 g/mol, XLogP of -1.97, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)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 53248458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).