(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol

C18H23N5O3 — CID 87923651

IUPAC(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol
SMILESC#C[C@H]1O[C@@H](n2cnc3c(N(C)C4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H23N5O3/c1-3-12-14(24)15(25)18(26-12)23-10-21-13-16(19-9-20-17(13)23)22(2)11-7-5-4-6-8-11/h1,9-12,14-15,18,24-25H,4-8H2,2H3/t12-,14-,15-,18-/m1/s1
InChIKeySCUZIZGKQMZDPE-SCFUHWHPSA-N
MW357.41 g/mol
LogP0.85
Rot. Bonds3

About (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol (PubChem CID 87923651) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol
PubChem CID87923651
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol
SMILESC#C[C@H]1O[C@@H](n2cnc3c(N(C)C4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H23N5O3/c1-3-12-14(24)15(25)18(26-12)23-10-21-13-16(19-9-20-17(13)23)22(2)11-7-5-4-6-8-11/h1,9-12,14-15,18,24-25H,4-8H2,2H3/t12-,14-,15-,18-/m1/s1
InChIKeySCUZIZGKQMZDPE-SCFUHWHPSA-N
XLogP0.85
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87846596
(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,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10154931
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]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034970
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10177111
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75988907
(2R,3R,4S,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 53245295
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-hydroxypropan-2-yl(methyl)amino]purin-9-yl]oxolane-3,4-diol
CID 166199228
(2R,3R,4S,5R)-2-[6-[(5-chloro-2-methoxyphenyl)methyl-cyclopentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 22791276
(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 44528512

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol (CID 87923651) is (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol is C#C[C@H]1O[C@@H](n2cnc3c(N(C)C4CCCCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol?
The InChIKey is SCUZIZGKQMZDPE-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-12-14(24)15(25)18(26-12)23-10-21-13-16(19-9-20-17(13)23)22(2)11-7-5-4-6-8-11/h1,9-12,14-15,18,24-25H,4-8H2,2H3/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol has a molecular weight of 357.41 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol is sourced from PubChem (CID 87923651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).