3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide

C31H40N8O6 — CID 11570854

IUPAC3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide
SMILESCN(C)CCCOc1cc(C(=O)N(C)C)cc(-c2ccc(CNc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c1
InChIInChI=1S/C31H40N8O6/c1-37(2)10-5-11-44-22-13-20(12-21(14-22)29(43)38(3)4)19-8-6-18(7-9-19)15-33-31-36-24-27(32)34-17-35-28(24)39(31)30-26(42)25(41)23(16-40)45-30/h6-9,12-14,17,23,25-26,30,40-42H,5,10-11,15-16H2,1-4H3,(H,33,36)(H2,32,34,35)/t23-,25-,26-,30-/m1/s1
InChIKeyDKPSLDWLGRJCIU-NYBSAPDNSA-N
MW620.71 g/mol
LogP1.33
Rot. Bonds12

About 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide

3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide (PubChem CID 11570854) has the molecular formula C31H40N8O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide
PubChem CID11570854
Molecular FormulaC31H40N8O6
Molecular Weight620.71 g/mol
Exact Mass620.31
IUPAC Name3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide
SMILESCN(C)CCCOc1cc(C(=O)N(C)C)cc(-c2ccc(CNc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c1
InChIInChI=1S/C31H40N8O6/c1-37(2)10-5-11-44-22-13-20(12-21(14-22)29(43)38(3)4)19-8-6-18(7-9-19)15-33-31-36-24-27(32)34-17-35-28(24)39(31)30-26(42)25(41)23(16-40)45-30/h6-9,12-14,17,23,25-26,30,40-42H,5,10-11,15-16H2,1-4H3,(H,33,36)(H2,32,34,35)/t23-,25-,26-,30-/m1/s1
InChIKeyDKPSLDWLGRJCIU-NYBSAPDNSA-N
XLogP1.33
TPSA184.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide
CID 87407507
(2R,5R)-2-[6-amino-8-[[4-(3-ethoxyphenyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67455368
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-N-[2-(dimethylamino)ethyl]-2-phenylbenzamide
CID 59460387
(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460484
ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate
CID 59460388
(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737963
(2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67456224
(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460356
(2R,3R,4S,5R)-2-[6-amino-8-(2-phenoxyethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034992
(2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460406
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide (CID 11570854) is 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide is CN(C)CCCOc1cc(C(=O)N(C)C)cc(-c2ccc(CNc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c1.
What is the InChIKey of 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide?
The InChIKey is DKPSLDWLGRJCIU-NYBSAPDNSA-N. The full InChI is InChI=1S/C31H40N8O6/c1-37(2)10-5-11-44-22-13-20(12-21(14-22)29(43)38(3)4)19-8-6-18(7-9-19)15-33-31-36-24-27(32)34-17-35-28(24)39(31)30-26(42)25(41)23(16-40)45-30/h6-9,12-14,17,23,25-26,30,40-42H,5,10-11,15-16H2,1-4H3,(H,33,36)(H2,32,34,35)/t23-,25-,26-,30-/m1/s1.
What are the key properties of 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide?
3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide has a molecular weight of 620.71 g/mol, XLogP of 1.33, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 11570854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).