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

C21H24ClN5O4 — CID 174010479

IUPAC(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCCCC4c4ccccc4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C21H24ClN5O4/c22-21-24-18(26-9-5-4-8-13(26)12-6-2-1-3-7-12)15-19(25-21)27(11-23-15)20-17(30)16(29)14(10-28)31-20/h1-3,6-7,11,13-14,16-17,20,28-30H,4-5,8-10H2/t13?,14-,16?,17?,20-/m1/s1
InChIKeyCRFNLPAVENJQGT-IMJNOOJRSA-N
MW445.91 g/mol
LogP1.82
Rot. Bonds4

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

(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 174010479) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is (2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID174010479
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCCCC4c4ccccc4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C21H24ClN5O4/c22-21-24-18(26-9-5-4-8-13(26)12-6-2-1-3-7-12)15-19(25-21)27(11-23-15)20-17(30)16(29)14(10-28)31-20/h1-3,6-7,11,13-14,16-17,20,28-30H,4-5,8-10H2/t13?,14-,16?,17?,20-/m1/s1
InChIKeyCRFNLPAVENJQGT-IMJNOOJRSA-N
XLogP1.82
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59035052
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(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
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(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
(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,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57152125
(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
[(4R,6R,6aS)-4-[2-chloro-6-(4-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057756

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 174010479) is (2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N4CCCCC4c4ccccc4)nc(Cl)nc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is CRFNLPAVENJQGT-IMJNOOJRSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c22-21-24-18(26-9-5-4-8-13(26)12-6-2-1-3-7-12)15-19(25-21)27(11-23-15)20-17(30)16(29)14(10-28)31-20/h1-3,6-7,11,13-14,16-17,20,28-30H,4-5,8-10H2/t13?,14-,16?,17?,20-/m1/s1.
What are the key properties of (2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 445.91 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 174010479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).