(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol

C25H29F3N8O4 — CID 67963260

IUPAC(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
SMILESCN(C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C25H29F3N8O4/c1-35(9-17-20(37)21(38)24(39-17)36-11-32-19-22(29)30-10-31-23(19)36)13-6-12(7-13)2-5-18-33-15-4-3-14(8-16(15)34-18)40-25(26,27)28/h3-4,8,10-13,17,20-21,24,37-38H,2,5-7,9H2,1H3,(H,33,34)(H2,29,30,31)/t12?,13?,17-,20-,21-,24?/m1/s1
InChIKeyRTPSMISKNIYLHS-HUZZTRASSA-N
MW562.55 g/mol
LogP2.15
Rot. Bonds8

About (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol

(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (PubChem CID 67963260) has the molecular formula C25H29F3N8O4 and a molecular weight of 562.55 g/mol. Its IUPAC name is (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
PubChem CID67963260
Molecular FormulaC25H29F3N8O4
Molecular Weight562.55 g/mol
Exact Mass562.23
IUPAC Name(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
SMILESCN(C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C25H29F3N8O4/c1-35(9-17-20(37)21(38)24(39-17)36-11-32-19-22(29)30-10-31-23(19)36)13-6-12(7-13)2-5-18-33-15-4-3-14(8-16(15)34-18)40-25(26,27)28/h3-4,8,10-13,17,20-21,24,37-38H,2,5-7,9H2,1H3,(H,33,34)(H2,29,30,31)/t12?,13?,17-,20-,21-,24?/m1/s1
InChIKeyRTPSMISKNIYLHS-HUZZTRASSA-N
XLogP2.15
TPSA160.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]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-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (CID 67963260) is (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol is CN(C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The InChIKey is RTPSMISKNIYLHS-HUZZTRASSA-N. The full InChI is InChI=1S/C25H29F3N8O4/c1-35(9-17-20(37)21(38)24(39-17)36-11-32-19-22(29)30-10-31-23(19)36)13-6-12(7-13)2-5-18-33-15-4-3-14(8-16(15)34-18)40-25(26,27)28/h3-4,8,10-13,17,20-21,24,37-38H,2,5-7,9H2,1H3,(H,33,34)(H2,29,30,31)/t12?,13?,17-,20-,21-,24?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 562.55 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 67963260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).