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

C18H17F3N6O4 — CID 166042292

IUPAC(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N/N=C/c4ccc(C(F)(F)F)cc4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C18H17F3N6O4/c19-18(20,21)10-3-1-9(2-4-10)5-25-26-15-12-16(23-7-22-15)27(8-24-12)17-14(30)13(29)11(6-28)31-17/h1-5,7-8,11,13-14,17,28-30H,6H2,(H,22,23,26)/b25-5+/t11-,13?,14+,17-/m1/s1
InChIKeyFUWVXXDKDNIECI-ZEWVHFFYSA-N
MW438.37 g/mol
LogP0.90
Rot. Bonds5

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

(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol (PubChem CID 166042292) has the molecular formula C18H17F3N6O4 and a molecular weight of 438.37 g/mol. Its IUPAC name is (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
PubChem CID166042292
Molecular FormulaC18H17F3N6O4
Molecular Weight438.37 g/mol
Exact Mass438.13
IUPAC Name(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N/N=C/c4ccc(C(F)(F)F)cc4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C18H17F3N6O4/c19-18(20,21)10-3-1-9(2-4-10)5-25-26-15-12-16(23-7-22-15)27(8-24-12)17-14(30)13(29)11(6-28)31-17/h1-5,7-8,11,13-14,17,28-30H,6H2,(H,22,23,26)/b25-5+/t11-,13?,14+,17-/m1/s1
InChIKeyFUWVXXDKDNIECI-ZEWVHFFYSA-N
XLogP0.90
TPSA137.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
CID 166042296
(2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 166042320
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
CID 89306916
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 166176931
(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399382
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11723503
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70419604
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol (CID 166042292) is (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N/N=C/c4ccc(C(F)(F)F)cc4)ncnc32)[C@@H](O)C1O.
What is the InChIKey of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is FUWVXXDKDNIECI-ZEWVHFFYSA-N. The full InChI is InChI=1S/C18H17F3N6O4/c19-18(20,21)10-3-1-9(2-4-10)5-25-26-15-12-16(23-7-22-15)27(8-24-12)17-14(30)13(29)11(6-28)31-17/h1-5,7-8,11,13-14,17,28-30H,6H2,(H,22,23,26)/b25-5+/t11-,13?,14+,17-/m1/s1.
What are the key properties of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 438.37 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 166042292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).