(2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C28H26ClN5O4 — CID 175234468

IUPAC(2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4C=CC=CC(c5ccccc5)(c5ccccc5)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H26ClN5O4/c29-27-31-24(21-25(32-27)34(17-30-21)26-23(37)22(36)20(15-35)38-26)33-14-8-7-13-28(16-33,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,20,22-23,26,35-37H,15-16H2/t20-,22-,23-,26-/m1/s1
InChIKeyZNLKNNNSKOOCHV-HUBRGWSESA-N
MW532.00 g/mol
LogP2.97
Rot. Bonds5

About (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 175234468) has the molecular formula C28H26ClN5O4 and a molecular weight of 532.00 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID175234468
Molecular FormulaC28H26ClN5O4
Molecular Weight532.00 g/mol
Exact Mass531.17
IUPAC Name(2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4C=CC=CC(c5ccccc5)(c5ccccc5)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H26ClN5O4/c29-27-31-24(21-25(32-27)34(17-30-21)26-23(37)22(36)20(15-35)38-26)33-14-8-7-13-28(16-33,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,20,22-23,26,35-37H,15-16H2/t20-,22-,23-,26-/m1/s1
InChIKeyZNLKNNNSKOOCHV-HUBRGWSESA-N
XLogP2.97
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175768610
(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174010479
(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59035052
(2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 169057714
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,3R,4S,5R)-2-[2-chloro-6-(6-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 169057765
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096
[[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 163377773
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 175234468) is (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N4C=CC=CC(c5ccccc5)(c5ccccc5)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZNLKNNNSKOOCHV-HUBRGWSESA-N. The full InChI is InChI=1S/C28H26ClN5O4/c29-27-31-24(21-25(32-27)34(17-30-21)26-23(37)22(36)20(15-35)38-26)33-14-8-7-13-28(16-33,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,20,22-23,26,35-37H,15-16H2/t20-,22-,23-,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 532.00 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 175234468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).