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

C39H41ClN8O15P2 — CID 45266392

IUPAC[(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride
SMILESCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H]([n+]4ccc(C(N)=O)cc4)[C@H](O)[C@@H]3O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1.[Cl-]
InChIInChI=1S/C39H40N8O15P2.ClH/c1-57-25-10-5-8-23(16-25)36(52)45-28-30(48)27(18-58-63(53,54)62-64(55,56)61-39-32(50)31(49)38(60-39)46-14-12-22(13-15-46)33(40)51)59-37(28)47-20-44-29-34(42-19-43-35(29)47)41-17-24-9-4-7-21-6-2-3-11-26(21)24;/h2-16,19-20,27-28,30-32,37-39,48-50H,17-18H2,1H3,(H5-,40,41,42,43,45,51,52,53,54,55,56);1H/t27-,28-,30-,31-,32+,37-,38-,39-;/m1./s1
InChIKeySKNHWAODGWLASX-QYNDWVFMSA-N
MW959.20 g/mol
LogP-1.42
Rot. Bonds16

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

[(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride (PubChem CID 45266392) has the molecular formula C39H41ClN8O15P2 and a molecular weight of 959.20 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride
PubChem CID45266392
Molecular FormulaC39H41ClN8O15P2
Molecular Weight959.20 g/mol
Exact Mass958.19
IUPAC Name[(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride
SMILESCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H]([n+]4ccc(C(N)=O)cc4)[C@H](O)[C@@H]3O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1.[Cl-]
InChIInChI=1S/C39H40N8O15P2.ClH/c1-57-25-10-5-8-23(16-25)36(52)45-28-30(48)27(18-58-63(53,54)62-64(55,56)61-39-32(50)31(49)38(60-39)46-14-12-22(13-15-46)33(40)51)59-37(28)47-20-44-29-34(42-19-43-35(29)47)41-17-24-9-4-7-21-6-2-3-11-26(21)24;/h2-16,19-20,27-28,30-32,37-39,48-50H,17-18H2,1H3,(H5-,40,41,42,43,45,51,52,53,54,55,56);1H/t27-,28-,30-,31-,32+,37-,38-,39-;/m1./s1
InChIKeySKNHWAODGWLASX-QYNDWVFMSA-N
XLogP-1.42
TPSA322.37 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.20
LogP ≤ 5-1.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride (CID 45266392) is [(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride is COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H]([n+]4ccc(C(N)=O)cc4)[C@H](O)[C@@H]3O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1.[Cl-].
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride?
The InChIKey is SKNHWAODGWLASX-QYNDWVFMSA-N. The full InChI is InChI=1S/C39H40N8O15P2.ClH/c1-57-25-10-5-8-23(16-25)36(52)45-28-30(48)27(18-58-63(53,54)62-64(55,56)61-39-32(50)31(49)38(60-39)46-14-12-22(13-15-46)33(40)51)59-37(28)47-20-44-29-34(42-19-43-35(29)47)41-17-24-9-4-7-21-6-2-3-11-26(21)24;/h2-16,19-20,27-28,30-32,37-39,48-50H,17-18H2,1H3,(H5-,40,41,42,43,45,51,52,53,54,55,56);1H/t27-,28-,30-,31-,32+,37-,38-,39-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride?
[(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride has a molecular weight of 959.20 g/mol, XLogP of -1.42, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate chloride is sourced from PubChem (CID 45266392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).