N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide

C33H32N6O5 — CID 51361610

IUPACN-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32N6O5/c40-26(34-18-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22)17-16-25-28(41)29(42)33(44-25)39-20-37-27-30(35-19-36-31(27)39)38-32(43)23-14-8-3-9-15-23/h1-15,19-20,24-25,28-29,33,41-42H,16-18H2,(H,34,40)(H,35,36,38,43)/t25-,28-,29-,33-/m1/s1
InChIKeyKEQPWJFIJANBDQ-ABACMYBCSA-N
MW592.66 g/mol
LogP3.43
Rot. Bonds10

About N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 51361610) has the molecular formula C33H32N6O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID51361610
Molecular FormulaC33H32N6O5
Molecular Weight592.66 g/mol
Exact Mass592.24
IUPAC NameN-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32N6O5/c40-26(34-18-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22)17-16-25-28(41)29(42)33(44-25)39-20-37-27-30(35-19-36-31(27)39)38-32(43)23-14-8-3-9-15-23/h1-15,19-20,24-25,28-29,33,41-42H,16-18H2,(H,34,40)(H,35,36,38,43)/t25-,28-,29-,33-/m1/s1
InChIKeyKEQPWJFIJANBDQ-ABACMYBCSA-N
XLogP3.43
TPSA151.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 51361610) is N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is O=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is KEQPWJFIJANBDQ-ABACMYBCSA-N. The full InChI is InChI=1S/C33H32N6O5/c40-26(34-18-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22)17-16-25-28(41)29(42)33(44-25)39-20-37-27-30(35-19-36-31(27)39)38-32(43)23-14-8-3-9-15-23/h1-15,19-20,24-25,28-29,33,41-42H,16-18H2,(H,34,40)(H,35,36,38,43)/t25-,28-,29-,33-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 592.66 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 51361610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).