(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

C19H23N5O3 — CID 91154483

IUPAC(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
SMILESC#C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23N5O3/c1-3-12-15(25)16(26)19(27-12)24-8-22-14-17(20-7-21-18(14)24)23-13-9(2)10-4-5-11(13)6-10/h1,7-13,15-16,19,25-26H,4-6H2,2H3,(H,20,21,23)/t9-,10+,11+,12-,13+,15-,16-,19-/m1/s1
InChIKeyTWCYYCPVTRSMDI-HSFMKOFVSA-N
MW369.43 g/mol
LogP0.93
Rot. Bonds3

About (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

(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 (PubChem CID 91154483) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91154483
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name(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
SMILESC#C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23N5O3/c1-3-12-15(25)16(26)19(27-12)24-8-22-14-17(20-7-21-18(14)24)23-13-9(2)10-4-5-11(13)6-10/h1,7-13,15-16,19,25-26H,4-6H2,2H3,(H,20,21,23)/t9-,10+,11+,12-,13+,15-,16-,19-/m1/s1
InChIKeyTWCYYCPVTRSMDI-HSFMKOFVSA-N
XLogP0.93
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.93
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-[[(1S,2R,3R,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]oxolane-3,4-diol with MolForge

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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-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10154931
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10177111
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,3R,4S,5R)-2-[6-(2-adamantylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54051903
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 44528512
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
(2R,3R,4S,5R)-2-[6-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71454442

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is TWCYYCPVTRSMDI-HSFMKOFVSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-3-12-15(25)16(26)19(27-12)24-8-22-14-17(20-7-21-18(14)24)23-13-9(2)10-4-5-11(13)6-10/h1,7-13,15-16,19,25-26H,4-6H2,2H3,(H,20,21,23)/t9-,10+,11+,12-,13+,15-,16-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.43 g/mol, XLogP of 0.93, 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-[[(1S,2R,3R,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 91154483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).