(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride

C26H34Cl2N12O3 — CID 70025540

IUPAC(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCCc5ccccc5)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)n1.Cl.Cl
InChIInChI=1S/C26H32N12O3.2ClH/c1-3-38-34-23(33-35-38)21-19(39)20(40)25(41-21)37-15-30-18-22(27-11-9-16-7-5-4-6-8-16)31-26(32-24(18)37)28-12-10-17-13-36(2)14-29-17;;/h4-8,13-15,19-21,25,39-40H,3,9-12H2,1-2H3,(H2,27,28,31,32);2*1H/t19-,20+,21-,25+;;/m0../s1
InChIKeyXXGHVXBHSFNMIL-CFGLYVENSA-N
MW633.55 g/mol
LogP1.71
Rot. Bonds11

About (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride

(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride (PubChem CID 70025540) has the molecular formula C26H34Cl2N12O3 and a molecular weight of 633.55 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride
PubChem CID70025540
Molecular FormulaC26H34Cl2N12O3
Molecular Weight633.55 g/mol
Exact Mass632.23
IUPAC Name(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCCc5ccccc5)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)n1.Cl.Cl
InChIInChI=1S/C26H32N12O3.2ClH/c1-3-38-34-23(33-35-38)21-19(39)20(40)25(41-21)37-15-30-18-22(27-11-9-16-7-5-4-6-8-16)31-26(32-24(18)37)28-12-10-17-13-36(2)14-29-17;;/h4-8,13-15,19-21,25,39-40H,3,9-12H2,1-2H3,(H2,27,28,31,32);2*1H/t19-,20+,21-,25+;;/m0../s1
InChIKeyXXGHVXBHSFNMIL-CFGLYVENSA-N
XLogP1.71
TPSA178.77 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.55
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride?
The IUPAC name of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride (CID 70025540) is (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride.
What is the SMILES notation for (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride?
The canonical SMILES for (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCCc5ccccc5)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)n1.Cl.Cl.
What is the InChIKey of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride?
The InChIKey is XXGHVXBHSFNMIL-CFGLYVENSA-N. The full InChI is InChI=1S/C26H32N12O3.2ClH/c1-3-38-34-23(33-35-38)21-19(39)20(40)25(41-21)37-15-30-18-22(27-11-9-16-7-5-4-6-8-16)31-26(32-24(18)37)28-12-10-17-13-36(2)14-29-17;;/h4-8,13-15,19-21,25,39-40H,3,9-12H2,1-2H3,(H2,27,28,31,32);2*1H/t19-,20+,21-,25+;;/m0../s1.
What are the key properties of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride?
(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride has a molecular weight of 633.55 g/mol, XLogP of 1.71, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride is sourced from PubChem (CID 70025540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).