(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H17F6N5O4 — CID 121399382

IUPAC(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H17F6N5O4/c20-18(21,22)9-1-8(2-10(3-9)19(23,24)25)4-26-15-12-16(28-6-27-15)30(7-29-12)17-14(33)13(32)11(5-31)34-17/h1-3,6-7,11,13-14,17,31-33H,4-5H2,(H,26,27,28)/t11-,13-,14+,17?/m1/s1
InChIKeyUZOQVDCYWMPFAP-ZVEKRUBGSA-N
MW493.36 g/mol
LogP2.09
Rot. Bonds5

About (3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 121399382) has the molecular formula C19H17F6N5O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is (3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID121399382
Molecular FormulaC19H17F6N5O4
Molecular Weight493.36 g/mol
Exact Mass493.12
IUPAC Name(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H17F6N5O4/c20-18(21,22)9-1-8(2-10(3-9)19(23,24)25)4-26-15-12-16(28-6-27-15)30(7-29-12)17-14(33)13(32)11(5-31)34-17/h1-3,6-7,11,13-14,17,31-33H,4-5H2,(H,26,27,28)/t11-,13-,14+,17?/m1/s1
InChIKeyUZOQVDCYWMPFAP-ZVEKRUBGSA-N
XLogP2.09
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 166176931
(3R,4S,5R)-2-[6-[(3,5-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753788
(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754186
(3R,4S,5R)-2-[6-[(3,5-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877127
(3R,4S,5R)-2-[6-[[3-fluoro-4-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754107
(3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753893
(2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753892
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399393
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(3R,4S,5R)-2-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754804
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 121399382) is (3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncnc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UZOQVDCYWMPFAP-ZVEKRUBGSA-N. The full InChI is InChI=1S/C19H17F6N5O4/c20-18(21,22)9-1-8(2-10(3-9)19(23,24)25)4-26-15-12-16(28-6-27-15)30(7-29-12)17-14(33)13(32)11(5-31)34-17/h1-3,6-7,11,13-14,17,31-33H,4-5H2,(H,26,27,28)/t11-,13-,14+,17?/m1/s1.
What are the key properties of (3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 493.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 121399382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).