(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C33H37F3N8O6 — CID 25028058

IUPAC(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36N8O4.C2HF3O2/c1-4-20-14-23(43-36-20)27-25(40)26(41)30(42-27)39-17-33-24-28(32-15-19-10-7-9-18-8-5-6-11-22(18)19)34-31(35-29(24)39)38-13-12-21(16-38)37(2)3;3-2(4,5)1(6)7/h5-11,14,17,21,25-27,30,40-41H,4,12-13,15-16H2,1-3H3,(H,32,34,35);(H,6,7)/t21-,25+,26-,27-,30-;/m1./s1
InChIKeyWCZKMSIPDDMOJH-RTLWHUKNSA-N
MW698.70 g/mol
LogP3.91
Rot. Bonds8

About (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 25028058) has the molecular formula C33H37F3N8O6 and a molecular weight of 698.70 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
PubChem CID25028058
Molecular FormulaC33H37F3N8O6
Molecular Weight698.70 g/mol
Exact Mass698.28
IUPAC Name(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36N8O4.C2HF3O2/c1-4-20-14-23(43-36-20)27-25(40)26(41)30(42-27)39-17-33-24-28(32-15-19-10-7-9-18-8-5-6-11-22(18)19)34-31(35-29(24)39)38-13-12-21(16-38)37(2)3;3-2(4,5)1(6)7/h5-11,14,17,21,25-27,30,40-41H,4,12-13,15-16H2,1-3H3,(H,32,34,35);(H,6,7)/t21-,25+,26-,27-,30-;/m1./s1
InChIKeyWCZKMSIPDDMOJH-RTLWHUKNSA-N
XLogP3.91
TPSA175.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.70
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 25028058) is (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The InChIKey is WCZKMSIPDDMOJH-RTLWHUKNSA-N. The full InChI is InChI=1S/C31H36N8O4.C2HF3O2/c1-4-20-14-23(43-36-20)27-25(40)26(41)30(42-27)39-17-33-24-28(32-15-19-10-7-9-18-8-5-6-11-22(18)19)34-31(35-29(24)39)38-13-12-21(16-38)37(2)3;3-2(4,5)1(6)7/h5-11,14,17,21,25-27,30,40-41H,4,12-13,15-16H2,1-3H3,(H,32,34,35);(H,6,7)/t21-,25+,26-,27-,30-;/m1./s1.
What are the key properties of (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 698.70 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25028058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).