6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide

C36H40N10O6 — CID 46886597

IUPAC6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H40N10O6/c1-2-37-33(49)29-27(47)28(48)35(52-29)46-21-43-26-30(41-20-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)44-31(45-32(26)46)34(50)39-17-18-40-36(51)42-19-24-15-9-10-16-38-24/h3-16,21,25,27-29,35,47-48H,2,17-20H2,1H3,(H,37,49)(H,39,50)(H2,40,42,51)(H,41,44,45)/t27-,28+,29-,35+/m0/s1
InChIKeyZLDNGTPGRKLXMI-LQHHRKQYSA-N
MW708.78 g/mol
LogP1.45
Rot. Bonds14

About 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide

6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide (PubChem CID 46886597) has the molecular formula C36H40N10O6 and a molecular weight of 708.78 g/mol. Its IUPAC name is 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide.

Molecular Properties

Compound Name6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide
PubChem CID46886597
Molecular FormulaC36H40N10O6
Molecular Weight708.78 g/mol
Exact Mass708.31
IUPAC Name6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H40N10O6/c1-2-37-33(49)29-27(47)28(48)35(52-29)46-21-43-26-30(41-20-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)44-31(45-32(26)46)34(50)39-17-18-40-36(51)42-19-24-15-9-10-16-38-24/h3-16,21,25,27-29,35,47-48H,2,17-20H2,1H3,(H,37,49)(H,39,50)(H2,40,42,51)(H,41,44,45)/t27-,28+,29-,35+/m0/s1
InChIKeyZLDNGTPGRKLXMI-LQHHRKQYSA-N
XLogP1.45
TPSA217.54 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 51.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide?
The IUPAC name of 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide (CID 46886597) is 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide.
What is the SMILES notation for 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide?
The canonical SMILES for 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCc4ccccn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide?
The InChIKey is ZLDNGTPGRKLXMI-LQHHRKQYSA-N. The full InChI is InChI=1S/C36H40N10O6/c1-2-37-33(49)29-27(47)28(48)35(52-29)46-21-43-26-30(41-20-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)44-31(45-32(26)46)34(50)39-17-18-40-36(51)42-19-24-15-9-10-16-38-24/h3-16,21,25,27-29,35,47-48H,2,17-20H2,1H3,(H,37,49)(H,39,50)(H2,40,42,51)(H,41,44,45)/t27-,28+,29-,35+/m0/s1.
What are the key properties of 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide?
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide has a molecular weight of 708.78 g/mol, XLogP of 1.45, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]purine-2-carboxamide is sourced from PubChem (CID 46886597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).