1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-[2-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea

C40H50N8O5 — CID 10233944

IUPAC1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-[2-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea
SMILESCC(C)N(CCNC(=O)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)C(C)(C)c1ccccc1
InChIInChI=1S/C40H50N8O5/c1-26(2)48(40(3,4)29-18-12-7-13-19-29)21-20-41-39(52)43-23-32-45-36(42-22-30(27-14-8-5-9-15-27)28-16-10-6-11-17-28)33-37(46-32)47(25-44-33)38-35(51)34(50)31(24-49)53-38/h5-19,25-26,30-31,34-35,38,49-51H,20-24H2,1-4H3,(H2,41,43,52)(H,42,45,46)/t31-,34-,35-,38-/m1/s1
InChIKeyYAKUOGNQKNXMTC-BBKOCAQVSA-N
MW722.89 g/mol
LogP4.13
Rot. Bonds15

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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea (PubChem CID 10233944) has the molecular formula C40H50N8O5 and a molecular weight of 722.89 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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea
PubChem CID10233944
Molecular FormulaC40H50N8O5
Molecular Weight722.89 g/mol
Exact Mass722.39
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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea
SMILESCC(C)N(CCNC(=O)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)C(C)(C)c1ccccc1
InChIInChI=1S/C40H50N8O5/c1-26(2)48(40(3,4)29-18-12-7-13-19-29)21-20-41-39(52)43-23-32-45-36(42-22-30(27-14-8-5-9-15-27)28-16-10-6-11-17-28)33-37(46-32)47(25-44-33)38-35(51)34(50)31(24-49)53-38/h5-19,25-26,30-31,34-35,38,49-51H,20-24H2,1-4H3,(H2,41,43,52)(H,42,45,46)/t31-,34-,35-,38-/m1/s1
InChIKeyYAKUOGNQKNXMTC-BBKOCAQVSA-N
XLogP4.13
TPSA169.92 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 54.13
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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea with MolForge

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Related Compounds

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
N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
2-[cyclopentyl(propan-2-yl)amino]-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]ethanesulfonamide
CID 10190225
1-(1-benzylpyrrolidin-2-yl)-3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]urea
CID 69430839
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea
CID 21360612
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947461
CID 87932722
CID 87932722
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(2-methylpropylsulfonylamino)methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947458
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18348398
1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 142104388

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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea (CID 10233944) 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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea is CC(C)N(CCNC(=O)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)C(C)(C)c1ccccc1.
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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea?
The InChIKey is YAKUOGNQKNXMTC-BBKOCAQVSA-N. The full InChI is InChI=1S/C40H50N8O5/c1-26(2)48(40(3,4)29-18-12-7-13-19-29)21-20-41-39(52)43-23-32-45-36(42-22-30(27-14-8-5-9-15-27)28-16-10-6-11-17-28)33-37(46-32)47(25-44-33)38-35(51)34(50)31(24-49)53-38/h5-19,25-26,30-31,34-35,38,49-51H,20-24H2,1-4H3,(H2,41,43,52)(H,42,45,46)/t31-,34-,35-,38-/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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea has a molecular weight of 722.89 g/mol, XLogP of 4.13, 15 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-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea is sourced from PubChem (CID 10233944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).