(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol

C18H17N5O3 — CID 10154931

IUPAC(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
SMILESC#C[C@H]1O[C@@H](n2cnc3c(Nc4ccc(C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H17N5O3/c1-3-12-14(24)15(25)18(26-12)23-9-21-13-16(19-8-20-17(13)23)22-11-6-4-10(2)5-7-11/h1,4-9,12,14-15,18,24-25H,2H3,(H,19,20,22)/t12-,14-,15-,18-/m1/s1
InChIKeySKZKLBWPOZUDNL-SCFUHWHPSA-N
MW351.37 g/mol
LogP1.13
Rot. Bonds3

About (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol (PubChem CID 10154931) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
PubChem CID10154931
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
SMILESC#C[C@H]1O[C@@H](n2cnc3c(Nc4ccc(C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H17N5O3/c1-3-12-14(24)15(25)18(26-12)23-9-21-13-16(19-8-20-17(13)23)22-11-6-4-10(2)5-7-11/h1,4-9,12,14-15,18,24-25H,2H3,(H,19,20,22)/t12-,14-,15-,18-/m1/s1
InChIKeySKZKLBWPOZUDNL-SCFUHWHPSA-N
XLogP1.13
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10177111
(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87846596
(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 44528512
(2R,3S,4R,5R)-2-ethynyl-5-[6-[[(1S,2R,3R,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]oxolane-3,4-diol
CID 91154483
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide
CID 20703199
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 22219312
(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87923651
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate
CID 86310669

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol (CID 10154931) is (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol is C#C[C@H]1O[C@@H](n2cnc3c(Nc4ccc(C)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is SKZKLBWPOZUDNL-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-3-12-14(24)15(25)18(26-12)23-9-21-13-16(19-8-20-17(13)23)22-11-6-4-10(2)5-7-11/h1,4-9,12,14-15,18,24-25H,2H3,(H,19,20,22)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 351.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 10154931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).