[[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate

C40H42N8O15P2 — CID 118753751

IUPAC[[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
SMILESCOc1cccc(C(=O)NC2C(O)[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H]([n+]4ccc(C(N)=O)cc4)C(O)C3O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIInChI=1S/C40H42N8O15P2/c1-58-26-10-5-8-24(16-26)38(53)46-30-32(49)28(61-39(30)48-21-45-31-36(43-20-44-37(31)48)42-17-25-9-4-7-22-6-2-3-11-27(22)25)18-59-64(54,55)63-65(56,57)60-19-29-33(50)34(51)40(62-29)47-14-12-23(13-15-47)35(41)52/h2-16,20-21,28-30,32-34,39-40,49-51H,17-19H2,1H3,(H5-,41,42,43,44,46,52,53,54,55,56,57)/t28-,29-,30?,32?,33?,34?,39-,40-/m1/s1
InChIKeySYQJJJLLKFPWON-ZQUZFXMUSA-N
MW936.76 g/mol
LogP0.98
Rot. Bonds17

About [[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate

[[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate (PubChem CID 118753751) has the molecular formula C40H42N8O15P2 and a molecular weight of 936.76 g/mol. Its IUPAC name is [[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
PubChem CID118753751
Molecular FormulaC40H42N8O15P2
Molecular Weight936.76 g/mol
Exact Mass936.22
IUPAC Name[[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
SMILESCOc1cccc(C(=O)NC2C(O)[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H]([n+]4ccc(C(N)=O)cc4)C(O)C3O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIInChI=1S/C40H42N8O15P2/c1-58-26-10-5-8-24(16-26)38(53)46-30-32(49)28(61-39(30)48-21-45-31-36(43-20-44-37(31)48)42-17-25-9-4-7-22-6-2-3-11-27(22)25)18-59-64(54,55)63-65(56,57)60-19-29-33(50)34(51)40(62-29)47-14-12-23(13-15-47)35(41)52/h2-16,20-21,28-30,32-34,39-40,49-51H,17-19H2,1H3,(H5-,41,42,43,44,46,52,53,54,55,56,57)/t28-,29-,30?,32?,33?,34?,39-,40-/m1/s1
InChIKeySYQJJJLLKFPWON-ZQUZFXMUSA-N
XLogP0.98
TPSA325.20 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.76
LogP ≤ 50.98
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,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate?
The IUPAC name of [[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate (CID 118753751) is [[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate.
What is the SMILES notation for [[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate?
The canonical SMILES for [[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate is COc1cccc(C(=O)NC2C(O)[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H]([n+]4ccc(C(N)=O)cc4)C(O)C3O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1.
What is the InChIKey of [[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate?
The InChIKey is SYQJJJLLKFPWON-ZQUZFXMUSA-N. The full InChI is InChI=1S/C40H42N8O15P2/c1-58-26-10-5-8-24(16-26)38(53)46-30-32(49)28(61-39(30)48-21-45-31-36(43-20-44-37(31)48)42-17-25-9-4-7-22-6-2-3-11-27(22)25)18-59-64(54,55)63-65(56,57)60-19-29-33(50)34(51)40(62-29)47-14-12-23(13-15-47)35(41)52/h2-16,20-21,28-30,32-34,39-40,49-51H,17-19H2,1H3,(H5-,41,42,43,44,46,52,53,54,55,56,57)/t28-,29-,30?,32?,33?,34?,39-,40-/m1/s1.
What are the key properties of [[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate?
[[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate has a molecular weight of 936.76 g/mol, XLogP of 0.98, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 118753751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).