[(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate

C26H35N7O14P3+ — CID 118602767

IUPAC[(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate
SMILESCCN(C)c1cc[n+](-c2nc(NC(=O)C(C)C)nc3c2ncn3[C@@H]2O[C@H](COP3OP(=O)(O)OP(=O)(O)O3)C(OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C26H34N7O14P3/c1-7-31(6)17-8-10-32(11-9-17)22-19-23(29-26(28-22)30-24(36)14(2)3)33(13-27-19)25-21(43-16(5)35)20(42-15(4)34)18(44-25)12-41-48-45-49(37,38)47-50(39,40)46-48/h8-11,13-14,18,20-21,25H,7,12H2,1-6H3,(H2-,28,29,30,36,37,38,39,40)/p+1/t18-,20?,21+,25-/m1/s1
InChIKeyQHDLFGSLENJFID-IFWJREMNSA-O
MW762.52 g/mol
LogP2.42
Rot. Bonds11

About [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate

[(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate (PubChem CID 118602767) has the molecular formula C26H35N7O14P3+ and a molecular weight of 762.52 g/mol. Its IUPAC name is [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate
PubChem CID118602767
Molecular FormulaC26H35N7O14P3+
Molecular Weight762.52 g/mol
Exact Mass762.14
IUPAC Name[(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate
SMILESCCN(C)c1cc[n+](-c2nc(NC(=O)C(C)C)nc3c2ncn3[C@@H]2O[C@H](COP3OP(=O)(O)OP(=O)(O)O3)C(OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C26H34N7O14P3/c1-7-31(6)17-8-10-32(11-9-17)22-19-23(29-26(28-22)30-24(36)14(2)3)33(13-27-19)25-21(43-16(5)35)20(42-15(4)34)18(44-25)12-41-48-45-49(37,38)47-50(39,40)46-48/h8-11,13-14,18,20-21,25H,7,12H2,1-6H3,(H2-,28,29,30,36,37,38,39,40)/p+1/t18-,20?,21+,25-/m1/s1
InChIKeyQHDLFGSLENJFID-IFWJREMNSA-O
XLogP2.42
TPSA253.17 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.52
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate (CID 118602767) is [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate is CCN(C)c1cc[n+](-c2nc(NC(=O)C(C)C)nc3c2ncn3[C@@H]2O[C@H](COP3OP(=O)(O)OP(=O)(O)O3)C(OC(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is QHDLFGSLENJFID-IFWJREMNSA-O. The full InChI is InChI=1S/C26H34N7O14P3/c1-7-31(6)17-8-10-32(11-9-17)22-19-23(29-26(28-22)30-24(36)14(2)3)33(13-27-19)25-21(43-16(5)35)20(42-15(4)34)18(44-25)12-41-48-45-49(37,38)47-50(39,40)46-48/h8-11,13-14,18,20-21,25H,7,12H2,1-6H3,(H2-,28,29,30,36,37,38,39,40)/p+1/t18-,20?,21+,25-/m1/s1.
What are the key properties of [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate?
[(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 762.52 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 118602767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).