(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide

C29H33N7O8 — CID 46861671

IUPAC(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(OC)c(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H33N7O8/c1-30-28(40)24-21(37)22(38)29(44-24)36-14-34-20-25(32-13-33-26(20)36)35-17-7-5-15(6-8-17)9-10-31-27(39)16-11-18(41-2)23(43-4)19(12-16)42-3/h5-8,11-14,21-22,24,29,37-38H,9-10H2,1-4H3,(H,30,40)(H,31,39)(H,32,33,35)/t21-,22+,24-,29+/m0/s1
InChIKeyRDVQSQJTFHUBPJ-UKNKTOQLSA-N
MW607.62 g/mol
LogP0.93
Rot. Bonds11

About (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide

(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide (PubChem CID 46861671) has the molecular formula C29H33N7O8 and a molecular weight of 607.62 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide
PubChem CID46861671
Molecular FormulaC29H33N7O8
Molecular Weight607.62 g/mol
Exact Mass607.24
IUPAC Name(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(OC)c(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H33N7O8/c1-30-28(40)24-21(37)22(38)29(44-24)36-14-34-20-25(32-13-33-26(20)36)35-17-7-5-15(6-8-17)9-10-31-27(39)16-11-18(41-2)23(43-4)19(12-16)42-3/h5-8,11-14,21-22,24,29,37-38H,9-10H2,1-4H3,(H,30,40)(H,31,39)(H,32,33,35)/t21-,22+,24-,29+/m0/s1
InChIKeyRDVQSQJTFHUBPJ-UKNKTOQLSA-N
XLogP0.93
TPSA191.21 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.62
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide 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 (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide (CID 46861671) is (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(OC)c(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide?
The InChIKey is RDVQSQJTFHUBPJ-UKNKTOQLSA-N. The full InChI is InChI=1S/C29H33N7O8/c1-30-28(40)24-21(37)22(38)29(44-24)36-14-34-20-25(32-13-33-26(20)36)35-17-7-5-15(6-8-17)9-10-31-27(39)16-11-18(41-2)23(43-4)19(12-16)42-3/h5-8,11-14,21-22,24,29,37-38H,9-10H2,1-4H3,(H,30,40)(H,31,39)(H,32,33,35)/t21-,22+,24-,29+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide has a molecular weight of 607.62 g/mol, XLogP of 0.93, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]anilino]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 46861671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).