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

C32H34N8O4 — CID 21308714

IUPAC(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCc4cccnc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H34N8O4/c1-2-34-30(43)27-25(41)26(42)31(44-27)40-19-37-24-28(38-32(39-29(24)40)36-17-20-10-9-15-33-16-20)35-18-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,19,23,25-27,31,41-42H,2,17-18H2,1H3,(H,34,43)(H2,35,36,38,39)/t25-,26+,27-,31+/m0/s1
InChIKeyZBEKZOZXGHDGTO-OVDFTCDZSA-N
MW594.68 g/mol
LogP2.83
Rot. Bonds11

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

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 21308714) has the molecular formula C32H34N8O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID21308714
Molecular FormulaC32H34N8O4
Molecular Weight594.68 g/mol
Exact Mass594.27
IUPAC Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCc4cccnc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H34N8O4/c1-2-34-30(43)27-25(41)26(42)31(44-27)40-19-37-24-28(38-32(39-29(24)40)36-17-20-10-9-15-33-16-20)35-18-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,19,23,25-27,31,41-42H,2,17-18H2,1H3,(H,34,43)(H2,35,36,38,39)/t25-,26+,27-,31+/m0/s1
InChIKeyZBEKZOZXGHDGTO-OVDFTCDZSA-N
XLogP2.83
TPSA159.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)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-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 21308714) is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)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-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCc4cccnc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is ZBEKZOZXGHDGTO-OVDFTCDZSA-N. The full InChI is InChI=1S/C32H34N8O4/c1-2-34-30(43)27-25(41)26(42)31(44-27)40-19-37-24-28(38-32(39-29(24)40)36-17-20-10-9-15-33-16-20)35-18-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,19,23,25-27,31,41-42H,2,17-18H2,1H3,(H,34,43)(H2,35,36,38,39)/t25-,26+,27-,31+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 594.68 g/mol, XLogP of 2.83, 11 rotatable bonds, 5 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-(pyridin-3-ylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 21308714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).