(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C36H49N9O5 — CID 10122714

IUPAC(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H49N9O5/c1-6-37-34(48)31-29(46)30(47)35(50-31)45-21-41-28-32(39-19-26(24-13-9-7-10-14-24)25-15-11-8-12-16-25)42-27(43-33(28)45)20-40-36(49)38-17-18-44(22(2)3)23(4)5/h7-16,21-23,26,29-31,35,46-47H,6,17-20H2,1-5H3,(H,37,48)(H2,38,40,49)(H,39,42,43)/t29-,30+,31-,35+/m0/s1
InChIKeyJZTVQVQEFVILIO-XYIJYTLJSA-N
MW687.85 g/mol
LogP2.74
Rot. Bonds15

About (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10122714) has the molecular formula C36H49N9O5 and a molecular weight of 687.85 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID10122714
Molecular FormulaC36H49N9O5
Molecular Weight687.85 g/mol
Exact Mass687.39
IUPAC Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H49N9O5/c1-6-37-34(48)31-29(46)30(47)35(50-31)45-21-41-28-32(39-19-26(24-13-9-7-10-14-24)25-15-11-8-12-16-25)42-27(43-33(28)45)20-40-36(49)38-17-18-44(22(2)3)23(4)5/h7-16,21-23,26,29-31,35,46-47H,6,17-20H2,1-5H3,(H,37,48)(H2,38,40,49)(H,39,42,43)/t29-,30+,31-,35+/m0/s1
InChIKeyJZTVQVQEFVILIO-XYIJYTLJSA-N
XLogP2.74
TPSA178.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10122714) is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is JZTVQVQEFVILIO-XYIJYTLJSA-N. The full InChI is InChI=1S/C36H49N9O5/c1-6-37-34(48)31-29(46)30(47)35(50-31)45-21-41-28-32(39-19-26(24-13-9-7-10-14-24)25-15-11-8-12-16-25)42-27(43-33(28)45)20-40-36(49)38-17-18-44(22(2)3)23(4)5/h7-16,21-23,26,29-31,35,46-47H,6,17-20H2,1-5H3,(H,37,48)(H2,38,40,49)(H,39,42,43)/t29-,30+,31-,35+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 687.85 g/mol, XLogP of 2.74, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[2-[di(propan-2-yl)amino]ethylcarbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10122714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).