N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide

C35H44N6O8S — CID 11765361

IUPACN-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N(CCCCO)C(CCO)CC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C35H44N6O8S/c1-23-11-14-26(15-12-23)50(45,46)41(18-7-8-19-42)25(17-20-43)13-16-27-29-30(49-35(2,3)48-29)34(47-27)40-22-38-28-31(36-21-37-32(28)40)39-33(44)24-9-5-4-6-10-24/h4-6,9-12,14-15,21-22,25,27,29-30,34,42-43H,7-8,13,16-20H2,1-3H3,(H,36,37,39,44)/t25?,27-,29-,30-,34-/m1/s1
InChIKeyPWFOKFMYPFNFSY-YOURIDAASA-N
MW708.84 g/mol
LogP3.80
Rot. Bonds15

About N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide

N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide (PubChem CID 11765361) has the molecular formula C35H44N6O8S and a molecular weight of 708.84 g/mol. Its IUPAC name is N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
PubChem CID11765361
Molecular FormulaC35H44N6O8S
Molecular Weight708.84 g/mol
Exact Mass708.29
IUPAC NameN-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N(CCCCO)C(CCO)CC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C35H44N6O8S/c1-23-11-14-26(15-12-23)50(45,46)41(18-7-8-19-42)25(17-20-43)13-16-27-29-30(49-35(2,3)48-29)34(47-27)40-22-38-28-31(36-21-37-32(28)40)39-33(44)24-9-5-4-6-10-24/h4-6,9-12,14-15,21-22,25,27,29-30,34,42-43H,7-8,13,16-20H2,1-3H3,(H,36,37,39,44)/t25?,27-,29-,30-,34-/m1/s1
InChIKeyPWFOKFMYPFNFSY-YOURIDAASA-N
XLogP3.80
TPSA178.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.84
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(4R,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 153308261
N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide
CID 71202465
N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-4-bromobenzamide
CID 67164793
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate
CID 101422542
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzenesulfonamide
CID 67165105
N-[9-[(3aR,4R,6R,6aR)-6-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 130418827
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide (CID 11765361) is N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide is Cc1ccc(S(=O)(=O)N(CCCCO)C(CCO)CC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
The InChIKey is PWFOKFMYPFNFSY-YOURIDAASA-N. The full InChI is InChI=1S/C35H44N6O8S/c1-23-11-14-26(15-12-23)50(45,46)41(18-7-8-19-42)25(17-20-43)13-16-27-29-30(49-35(2,3)48-29)34(47-27)40-22-38-28-31(36-21-37-32(28)40)39-33(44)24-9-5-4-6-10-24/h4-6,9-12,14-15,21-22,25,27,29-30,34,42-43H,7-8,13,16-20H2,1-3H3,(H,36,37,39,44)/t25?,27-,29-,30-,34-/m1/s1.
What are the key properties of N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide has a molecular weight of 708.84 g/mol, XLogP of 3.80, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide is sourced from PubChem (CID 11765361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).