(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol

C25H30ClF3N8O3 — CID 67989164

IUPAC(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol
SMILESCC(C)N(CCCCc1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H30ClF3N8O3/c1-12(2)36(6-4-3-5-17-34-15-8-13(25(27,28)29)7-14(26)18(15)35-17)9-16-20(38)21(39)24(40-16)37-11-33-19-22(30)31-10-32-23(19)37/h7-8,10-12,16,20-21,24,38-39H,3-6,9H2,1-2H3,(H,34,35)(H2,30,31,32)/t16-,20-,21-,24?/m1/s1
InChIKeyWRPCNDYVOUMKNH-MIUVEKNQSA-N
MW583.02 g/mol
LogP3.31
Rot. Bonds9

About (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol

(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol (PubChem CID 67989164) has the molecular formula C25H30ClF3N8O3 and a molecular weight of 583.02 g/mol. Its IUPAC name is (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol
PubChem CID67989164
Molecular FormulaC25H30ClF3N8O3
Molecular Weight583.02 g/mol
Exact Mass582.21
IUPAC Name(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol
SMILESCC(C)N(CCCCc1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H30ClF3N8O3/c1-12(2)36(6-4-3-5-17-34-15-8-13(25(27,28)29)7-14(26)18(15)35-17)9-16-20(38)21(39)24(40-16)37-11-33-19-22(30)31-10-32-23(19)37/h7-8,10-12,16,20-21,24,38-39H,3-6,9H2,1-2H3,(H,34,35)(H2,30,31,32)/t16-,20-,21-,24?/m1/s1
InChIKeyWRPCNDYVOUMKNH-MIUVEKNQSA-N
XLogP3.31
TPSA151.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.02
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol (CID 67989164) is (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol is CC(C)N(CCCCc1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol?
The InChIKey is WRPCNDYVOUMKNH-MIUVEKNQSA-N. The full InChI is InChI=1S/C25H30ClF3N8O3/c1-12(2)36(6-4-3-5-17-34-15-8-13(25(27,28)29)7-14(26)18(15)35-17)9-16-20(38)21(39)24(40-16)37-11-33-19-22(30)31-10-32-23(19)37/h7-8,10-12,16,20-21,24,38-39H,3-6,9H2,1-2H3,(H,34,35)(H2,30,31,32)/t16-,20-,21-,24?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol?
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol has a molecular weight of 583.02 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 67989164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).