(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C30H36N8O6 — CID 70347394

IUPAC(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](On2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CNCC4O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H36N8O6/c1-2-32-28(42)25-23(40)24(41)29(43-25)44-38-16-34-22-26(36-30(37-27(22)38)35-20-14-31-15-21(20)39)33-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-21,23-25,29,31,39-41H,2,13-15H2,1H3,(H,32,42)(H2,33,35,36,37)/t20?,21?,23-,24+,25-,29-/m0/s1
InChIKeyDWCOJGBZYPNFDT-XRHCHHEFSA-N
MW604.67 g/mol
LogP-0.17
Rot. Bonds11

About (2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 70347394) has the molecular formula C30H36N8O6 and a molecular weight of 604.67 g/mol. Its IUPAC name is (2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID70347394
Molecular FormulaC30H36N8O6
Molecular Weight604.67 g/mol
Exact Mass604.28
IUPAC Name(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](On2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CNCC4O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H36N8O6/c1-2-32-28(42)25-23(40)24(41)29(43-25)44-38-16-34-22-26(36-30(37-27(22)38)35-20-14-31-15-21(20)39)33-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-21,23-25,29,31,39-41H,2,13-15H2,1H3,(H,32,42)(H2,33,35,36,37)/t20?,21?,23-,24+,25-,29-/m0/s1
InChIKeyDWCOJGBZYPNFDT-XRHCHHEFSA-N
XLogP-0.17
TPSA187.94 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 5-0.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-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,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 70347394) is (2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](On2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CNCC4O)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is DWCOJGBZYPNFDT-XRHCHHEFSA-N. The full InChI is InChI=1S/C30H36N8O6/c1-2-32-28(42)25-23(40)24(41)29(43-25)44-38-16-34-22-26(36-30(37-27(22)38)35-20-14-31-15-21(20)39)33-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-21,23-25,29,31,39-41H,2,13-15H2,1H3,(H,32,42)(H2,33,35,36,37)/t20?,21?,23-,24+,25-,29-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 604.67 g/mol, XLogP of -0.17, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 70347394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).