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

C52H61IN12O14 — CID 159741400

IUPAC(2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate
SMILESC#CCC1CCN(C(=O)Oc2ccccc2OC)CC1.COc1ccccc1OC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@H](O)C4O)c3n2)CC1.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/C26H30N6O7.C16H19NO3.C10H12IN5O4/c1-37-16-6-2-3-7-17(16)39-26(36)31-11-9-15(10-12-31)5-4-8-19-29-23(27)20-24(30-19)32(14-28-20)25-22(35)21(34)18(13-33)38-25;1-3-6-13-9-11-17(12-10-13)16(18)20-15-8-5-4-7-14(15)19-2;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,6-7,14-15,18,21-22,25,33-35H,5,9-13H2,1H3,(H2,27,29,30);1,4-5,7-8,13H,6,9-12H2,2H3;2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t18-,21+,22?,25-;;3-,5+,6?,9-/m1.1/s1
InChIKeyNCMRIYFOKBWLJD-IHERBPDXSA-N
MW1205.03 g/mol
LogP2.24
Rot. Bonds10

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

(2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate (PubChem CID 159741400) has the molecular formula C52H61IN12O14 and a molecular weight of 1205.03 g/mol. Its IUPAC name is (2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate
PubChem CID159741400
Molecular FormulaC52H61IN12O14
Molecular Weight1205.03 g/mol
Exact Mass1204.35
IUPAC Name(2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate
SMILESC#CCC1CCN(C(=O)Oc2ccccc2OC)CC1.COc1ccccc1OC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@H](O)C4O)c3n2)CC1.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/C26H30N6O7.C16H19NO3.C10H12IN5O4/c1-37-16-6-2-3-7-17(16)39-26(36)31-11-9-15(10-12-31)5-4-8-19-29-23(27)20-24(30-19)32(14-28-20)25-22(35)21(34)18(13-33)38-25;1-3-6-13-9-11-17(12-10-13)16(18)20-15-8-5-4-7-14(15)19-2;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,6-7,14-15,18,21-22,25,33-35H,5,9-13H2,1H3,(H2,27,29,30);1,4-5,7-8,13H,6,9-12H2,2H3;2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t18-,21+,22?,25-;;3-,5+,6?,9-/m1.1/s1
InChIKeyNCMRIYFOKBWLJD-IHERBPDXSA-N
XLogP2.24
TPSA356.62 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.03
LogP ≤ 52.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 88978452
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-[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
(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
(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
(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
phenyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 23582049
(4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 88978451
benzyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 58225230
cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42640915

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate?
The IUPAC name of (2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate (CID 159741400) is (2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate.
What is the SMILES notation for (2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate?
The canonical SMILES for (2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate is C#CCC1CCN(C(=O)Oc2ccccc2OC)CC1.COc1ccccc1OC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@H](O)C4O)c3n2)CC1.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O.
What is the InChIKey of (2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate?
The InChIKey is NCMRIYFOKBWLJD-IHERBPDXSA-N. The full InChI is InChI=1S/C26H30N6O7.C16H19NO3.C10H12IN5O4/c1-37-16-6-2-3-7-17(16)39-26(36)31-11-9-15(10-12-31)5-4-8-19-29-23(27)20-24(30-19)32(14-28-20)25-22(35)21(34)18(13-33)38-25;1-3-6-13-9-11-17(12-10-13)16(18)20-15-8-5-4-7-14(15)19-2;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,6-7,14-15,18,21-22,25,33-35H,5,9-13H2,1H3,(H2,27,29,30);1,4-5,7-8,13H,6,9-12H2,2H3;2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t18-,21+,22?,25-;;3-,5+,6?,9-/m1.1/s1.
What are the key properties of (2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate?
(2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate has a molecular weight of 1205.03 g/mol, XLogP of 2.24, 10 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate is sourced from PubChem (CID 159741400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).