N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide

C33H34N6O5 — CID 44590461

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H34N6O5/c40-27(13-7-10-22-8-3-1-4-9-22)34-19-26-29(41)30(42)33(44-26)39-21-38-28-31(36-20-37-32(28)39)35-18-23-14-16-25(17-15-23)43-24-11-5-2-6-12-24/h1-6,8-9,11-12,14-17,20-21,26,29-30,33,41-42H,7,10,13,18-19H2,(H,34,40)(H,35,36,37)/t26-,29-,30-,33-/m1/s1
InChIKeyYGQXZDSNOHBPND-FTBITJBVSA-N
MW594.67 g/mol
LogP3.99
Rot. Bonds12

About N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide (PubChem CID 44590461) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide
PubChem CID44590461
Molecular FormulaC33H34N6O5
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H34N6O5/c40-27(13-7-10-22-8-3-1-4-9-22)34-19-26-29(41)30(42)33(44-26)39-21-38-28-31(36-20-37-32(28)39)35-18-23-14-16-25(17-15-23)43-24-11-5-2-6-12-24/h1-6,8-9,11-12,14-17,20-21,26,29-30,33,41-42H,7,10,13,18-19H2,(H,34,40)(H,35,36,37)/t26-,29-,30-,33-/m1/s1
InChIKeyYGQXZDSNOHBPND-FTBITJBVSA-N
XLogP3.99
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide 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

Puromycin
CID 439530
Puromycin Hydrochloride
CID 443311
Tyrosyladenylate
CID 449029
Mpc-meca
CID 10432715
N6-(4-Hydroxybenzyl)Adenine Riboside
CID 10474479
Puromycin monohydrochloride
CID 23618032
N-naphthalen-1-ylmethyl-2'-(3,5-dimethoxybenzamido)-2'-deoxy-adenosine
CID 446186
N-Acetylpuromycin
CID 46173769
N-hydroxy-7-[2-[3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118366954
N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118366988
SC-46267
CID 154341
Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-
CID 2724489

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide (CID 44590461) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide is O=C(CCCc1ccccc1)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide?
The InChIKey is YGQXZDSNOHBPND-FTBITJBVSA-N. The full InChI is InChI=1S/C33H34N6O5/c40-27(13-7-10-22-8-3-1-4-9-22)34-19-26-29(41)30(42)33(44-26)39-21-38-28-31(36-20-37-32(28)39)35-18-23-14-16-25(17-15-23)43-24-11-5-2-6-12-24/h1-6,8-9,11-12,14-17,20-21,26,29-30,33,41-42H,7,10,13,18-19H2,(H,34,40)(H,35,36,37)/t26-,29-,30-,33-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide?
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide has a molecular weight of 594.67 g/mol, XLogP of 3.99, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenylbutanamide is sourced from PubChem (CID 44590461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).