4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane

C51H61Cl2IN14O10 — CID 159625131

IUPAC4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane
SMILESC.C#CCC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1.Nc1nc(C#CCC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C25H28ClN7O5.C15H17ClN2O.C10H12IN5O4.CH4/c26-15-4-6-16(7-5-15)29-25(37)32-10-8-14(9-11-32)2-1-3-18-30-22(27)19-23(31-18)33(13-28-19)24-21(36)20(35)17(12-34)38-24;1-2-3-12-8-10-18(11-9-12)15(19)17-14-6-4-13(16)5-7-14;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;/h4-7,13-14,17,20-21,24,34-36H,2,8-12H2,(H,29,37)(H2,27,30,31);1,4-7,12H,3,8-11H2,(H,17,19);2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1H4/t17-,20?,21+,24-;;3-,5?,6+,9-;/m1.1./s1
InChIKeyMOJSTBOHAROINL-QPRIOUMCSA-N
MW1227.95 g/mol
LogP4.23
Rot. Bonds8

About 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane

4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane (PubChem CID 159625131) has the molecular formula C51H61Cl2IN14O10 and a molecular weight of 1227.95 g/mol. Its IUPAC name is 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane.

Molecular Properties

Compound Name4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane
PubChem CID159625131
Molecular FormulaC51H61Cl2IN14O10
Molecular Weight1227.95 g/mol
Exact Mass1226.31
IUPAC Name4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane
SMILESC.C#CCC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1.Nc1nc(C#CCC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C25H28ClN7O5.C15H17ClN2O.C10H12IN5O4.CH4/c26-15-4-6-16(7-5-15)29-25(37)32-10-8-14(9-11-32)2-1-3-18-30-22(27)19-23(31-18)33(13-28-19)24-21(36)20(35)17(12-34)38-24;1-2-3-12-8-10-18(11-9-12)15(19)17-14-6-4-13(16)5-7-14;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;/h4-7,13-14,17,20-21,24,34-36H,2,8-12H2,(H,29,37)(H2,27,30,31);1,4-7,12H,3,8-11H2,(H,17,19);2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1H4/t17-,20?,21+,24-;;3-,5?,6+,9-;/m1.1./s1
InChIKeyMOJSTBOHAROINL-QPRIOUMCSA-N
XLogP4.23
TPSA343.76 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.95
LogP ≤ 54.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane with MolForge

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Related Compounds

phenyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25093963
(4-methylphenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 24873247
(4-methylphenyl) 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25094145
(3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 70373117
(4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 24872774
(4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25096084
(4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 123308216
4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 70373088
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724
(2S,4S,5R)-5-[2-[3-(1-acetylpiperidin-4-yl)prop-1-ynyl]-6-aminopurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59716266
(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57277694
(3,4-difluorophenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 89077118

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane?
The IUPAC name of 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane (CID 159625131) is 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane.
What is the SMILES notation for 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane?
The canonical SMILES for 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane is C.C#CCC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1.Nc1nc(C#CCC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.
What is the InChIKey of 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane?
The InChIKey is MOJSTBOHAROINL-QPRIOUMCSA-N. The full InChI is InChI=1S/C25H28ClN7O5.C15H17ClN2O.C10H12IN5O4.CH4/c26-15-4-6-16(7-5-15)29-25(37)32-10-8-14(9-11-32)2-1-3-18-30-22(27)19-23(31-18)33(13-28-19)24-21(36)20(35)17(12-34)38-24;1-2-3-12-8-10-18(11-9-12)15(19)17-14-6-4-13(16)5-7-14;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;/h4-7,13-14,17,20-21,24,34-36H,2,8-12H2,(H,29,37)(H2,27,30,31);1,4-7,12H,3,8-11H2,(H,17,19);2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1H4/t17-,20?,21+,24-;;3-,5?,6+,9-;/m1.1./s1.
What are the key properties of 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane?
4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane has a molecular weight of 1227.95 g/mol, XLogP of 4.23, 8 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane is sourced from PubChem (CID 159625131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).