2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C22H30ClN5O4 — CID 163377818

IUPAC2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC/C=C\C(=C/CC)C1CCCN(c2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)C1
InChIInChI=1S/C22H30ClN5O4/c1-3-6-13(7-4-2)14-8-5-9-27(10-14)19-16-20(26-22(23)25-19)28(12-24-16)21-18(31)17(30)15(11-29)32-21/h3,6-7,12,14-15,17-18,21,29-31H,4-5,8-11H2,1-2H3/b6-3-,13-7+
InChIKeyTUENHRWFWZPFNI-VQOXRLQQSA-N
MW463.97 g/mol
LogP2.22
Rot. Bonds6

About 2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 163377818) has the molecular formula C22H30ClN5O4 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID163377818
Molecular FormulaC22H30ClN5O4
Molecular Weight463.97 g/mol
Exact Mass463.20
IUPAC Name2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC/C=C\C(=C/CC)C1CCCN(c2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)C1
InChIInChI=1S/C22H30ClN5O4/c1-3-6-13(7-4-2)14-8-5-9-27(10-14)19-16-20(26-22(23)25-19)28(12-24-16)21-18(31)17(30)15(11-29)32-21/h3,6-7,12,14-15,17-18,21,29-31H,4-5,8-11H2,1-2H3/b6-3-,13-7+
InChIKeyTUENHRWFWZPFNI-VQOXRLQQSA-N
XLogP2.22
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174010479
(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,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
[(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057814

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 163377818) is 2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C/C=C\C(=C/CC)C1CCCN(c2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)C1.
What is the InChIKey of 2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is TUENHRWFWZPFNI-VQOXRLQQSA-N. The full InChI is InChI=1S/C22H30ClN5O4/c1-3-6-13(7-4-2)14-8-5-9-27(10-14)19-16-20(26-22(23)25-19)28(12-24-16)21-18(31)17(30)15(11-29)32-21/h3,6-7,12,14-15,17-18,21,29-31H,4-5,8-11H2,1-2H3/b6-3-,13-7+.
What are the key properties of 2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 463.97 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 163377818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).