(2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol

C18H22N10O4 — CID 70021793

IUPAC(2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
SMILESCc1noc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C18H22N10O4/c1-8-23-16(32-26-8)13-11(29)12(30)17(31-13)28-7-22-10-14(19)24-18(25-15(10)28)20-4-3-9-5-27(2)6-21-9/h5-7,11-13,17,29-30H,3-4H2,1-2H3,(H3,19,20,24,25)/t11-,12+,13-,17+/m0/s1
InChIKeyZHOALVOEEGGODX-PFHKOEEOSA-N
MW442.44 g/mol
LogP-0.52
Rot. Bonds6

About (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol (PubChem CID 70021793) has the molecular formula C18H22N10O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
PubChem CID70021793
Molecular FormulaC18H22N10O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name(2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
SMILESCc1noc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C18H22N10O4/c1-8-23-16(32-26-8)13-11(29)12(30)17(31-13)28-7-22-10-14(19)24-18(25-15(10)28)20-4-3-9-5-27(2)6-21-9/h5-7,11-13,17,29-30H,3-4H2,1-2H3,(H3,19,20,24,25)/t11-,12+,13-,17+/m0/s1
InChIKeyZHOALVOEEGGODX-PFHKOEEOSA-N
XLogP-0.52
TPSA188.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol (CID 70021793) is (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol is Cc1noc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?
The InChIKey is ZHOALVOEEGGODX-PFHKOEEOSA-N. The full InChI is InChI=1S/C18H22N10O4/c1-8-23-16(32-26-8)13-11(29)12(30)17(31-13)28-7-22-10-14(19)24-18(25-15(10)28)20-4-3-9-5-27(2)6-21-9/h5-7,11-13,17,29-30H,3-4H2,1-2H3,(H3,19,20,24,25)/t11-,12+,13-,17+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol has a molecular weight of 442.44 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 70021793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).