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

C27H33F3N8O4 — CID 67776732

IUPAC(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
SMILESCC(C)C1(NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C27H33F3N8O4/c1-13(2)26(8-14(9-26)3-6-19-36-16-5-4-15(7-17(16)37-19)42-27(28,29)30)35-10-18-21(39)22(40)25(41-18)38-12-34-20-23(31)32-11-33-24(20)38/h4-5,7,11-14,18,21-22,25,35,39-40H,3,6,8-10H2,1-2H3,(H,36,37)(H2,31,32,33)/t14?,18-,21+,22+,25-,26?/m1/s1
InChIKeyBZNXILKLBNEYRD-NXISQTOBSA-N
MW590.61 g/mol
LogP2.83
Rot. Bonds9

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

(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (PubChem CID 67776732) has the molecular formula C27H33F3N8O4 and a molecular weight of 590.61 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
PubChem CID67776732
Molecular FormulaC27H33F3N8O4
Molecular Weight590.61 g/mol
Exact Mass590.26
IUPAC Name(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
SMILESCC(C)C1(NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C27H33F3N8O4/c1-13(2)26(8-14(9-26)3-6-19-36-16-5-4-15(7-17(16)37-19)42-27(28,29)30)35-10-18-21(39)22(40)25(41-18)38-12-34-20-23(31)32-11-33-24(20)38/h4-5,7,11-14,18,21-22,25,35,39-40H,3,6,8-10H2,1-2H3,(H,36,37)(H2,31,32,33)/t14?,18-,21+,22+,25-,26?/m1/s1
InChIKeyBZNXILKLBNEYRD-NXISQTOBSA-N
XLogP2.83
TPSA169.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-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 (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (CID 67776732) is (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol is CC(C)C1(NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The InChIKey is BZNXILKLBNEYRD-NXISQTOBSA-N. The full InChI is InChI=1S/C27H33F3N8O4/c1-13(2)26(8-14(9-26)3-6-19-36-16-5-4-15(7-17(16)37-19)42-27(28,29)30)35-10-18-21(39)22(40)25(41-18)38-12-34-20-23(31)32-11-33-24(20)38/h4-5,7,11-14,18,21-22,25,35,39-40H,3,6,8-10H2,1-2H3,(H,36,37)(H2,31,32,33)/t14?,18-,21+,22+,25-,26?/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 590.61 g/mol, XLogP of 2.83, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 67776732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).