(3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol

C35H34FN5O3S — CID 166943761

IUPAC(3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
SMILESC=C/C=C(\C=C)C(CC1O[C@@H](n2cnc3c(N(C)Cc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O)(c1ccccc1)c1cccs1
InChIInChI=1S/C35H34FN5O3S/c1-4-11-24(5-2)35(28-16-10-17-45-28,25-13-7-6-8-14-25)19-27-30(42)31(43)34(44-27)41-22-39-29-32(37-21-38-33(29)41)40(3)20-23-12-9-15-26(36)18-23/h4-18,21-22,27,30-31,34,42-43H,1-2,19-20H2,3H3/b24-11+/t27?,30-,31-,34-,35?/m1/s1
InChIKeyBTOQVIOHSATMTJ-IHWDGMSTSA-N
MW623.75 g/mol
LogP5.96
Rot. Bonds11

About (3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol

(3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 166943761) has the molecular formula C35H34FN5O3S and a molecular weight of 623.75 g/mol. Its IUPAC name is (3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID166943761
Molecular FormulaC35H34FN5O3S
Molecular Weight623.75 g/mol
Exact Mass623.24
IUPAC Name(3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
SMILESC=C/C=C(\C=C)C(CC1O[C@@H](n2cnc3c(N(C)Cc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O)(c1ccccc1)c1cccs1
InChIInChI=1S/C35H34FN5O3S/c1-4-11-24(5-2)35(28-16-10-17-45-28,25-13-7-6-8-14-25)19-27-30(42)31(43)34(44-27)41-22-39-29-32(37-21-38-33(29)41)40(3)20-23-12-9-15-26(36)18-23/h4-18,21-22,27,30-31,34,42-43H,1-2,19-20H2,3H3/b24-11+/t27?,30-,31-,34-,35?/m1/s1
InChIKeyBTOQVIOHSATMTJ-IHWDGMSTSA-N
XLogP5.96
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
CID 155128321
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol
CID 155138470
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 155138688
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[(3Z,5E)-5-phenylnona-3,5,8-trienoxy]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 166943681
(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol
CID 167077803
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol
CID 71267798
O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate
CID 155138972
[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate
CID 155138678

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol (CID 166943761) is (3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol is C=C/C=C(\C=C)C(CC1O[C@@H](n2cnc3c(N(C)Cc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O)(c1ccccc1)c1cccs1.
What is the InChIKey of (3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is BTOQVIOHSATMTJ-IHWDGMSTSA-N. The full InChI is InChI=1S/C35H34FN5O3S/c1-4-11-24(5-2)35(28-16-10-17-45-28,25-13-7-6-8-14-25)19-27-30(42)31(43)34(44-27)41-22-39-29-32(37-21-38-33(29)41)40(3)20-23-12-9-15-26(36)18-23/h4-18,21-22,27,30-31,34,42-43H,1-2,19-20H2,3H3/b24-11+/t27?,30-,31-,34-,35?/m1/s1.
What are the key properties of (3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol?
(3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 623.75 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 166943761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).