1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea

C33H42N8O5 — CID 10304705

IUPAC1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C33H42N8O5/c42-20-25-28(43)29(44)32(46-25)41-21-37-27-30(35-18-24(22-10-4-1-5-11-22)23-12-6-2-7-13-23)38-26(39-31(27)41)19-36-33(45)34-14-17-40-15-8-3-9-16-40/h1-2,4-7,10-13,21,24-25,28-29,32,42-44H,3,8-9,14-20H2,(H2,34,36,45)(H,35,38,39)/t25-,28-,29-,32-/m1/s1
InChIKeyVRJGUEOOJKHVOO-FANUBLADSA-N
MW630.75 g/mol
LogP1.97
Rot. Bonds12

About 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea

1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 10304705) has the molecular formula C33H42N8O5 and a molecular weight of 630.75 g/mol. Its IUPAC name is 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID10304705
Molecular FormulaC33H42N8O5
Molecular Weight630.75 g/mol
Exact Mass630.33
IUPAC Name1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C33H42N8O5/c42-20-25-28(43)29(44)32(46-25)41-21-37-27-30(35-18-24(22-10-4-1-5-11-22)23-12-6-2-7-13-23)38-26(39-31(27)41)19-36-33(45)34-14-17-40-15-8-3-9-16-40/h1-2,4-7,10-13,21,24-25,28-29,32,42-44H,3,8-9,14-20H2,(H2,34,36,45)(H,35,38,39)/t25-,28-,29-,32-/m1/s1
InChIKeyVRJGUEOOJKHVOO-FANUBLADSA-N
XLogP1.97
TPSA169.92 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea 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 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea (CID 10304705) is 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea is O=C(NCCN1CCCCC1)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is VRJGUEOOJKHVOO-FANUBLADSA-N. The full InChI is InChI=1S/C33H42N8O5/c42-20-25-28(43)29(44)32(46-25)41-21-37-27-30(35-18-24(22-10-4-1-5-11-22)23-12-6-2-7-13-23)38-26(39-31(27)41)19-36-33(45)34-14-17-40-15-8-3-9-16-40/h1-2,4-7,10-13,21,24-25,28-29,32,42-44H,3,8-9,14-20H2,(H2,34,36,45)(H,35,38,39)/t25-,28-,29-,32-/m1/s1.
What are the key properties of 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 630.75 g/mol, XLogP of 1.97, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 10304705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).