2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol

C17H21N5O4 — CID 22219312

IUPAC2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
SMILESC#CC1OC(n2cnc3c(NCC4CCCOC4)ncnc32)C(O)C1O
InChIInChI=1S/C17H21N5O4/c1-2-11-13(23)14(24)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-3-5-25-7-10/h1,8-11,13-14,17,23-24H,3-7H2,(H,18,19,20)
InChIKeyDPIXLDHSEYHJGL-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.08
Rot. Bonds4

About 2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol

2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 22219312) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID22219312
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
SMILESC#CC1OC(n2cnc3c(NCC4CCCOC4)ncnc32)C(O)C1O
InChIInChI=1S/C17H21N5O4/c1-2-11-13(23)14(24)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-3-5-25-7-10/h1,8-11,13-14,17,23-24H,3-7H2,(H,18,19,20)
InChIKeyDPIXLDHSEYHJGL-UHFFFAOYSA-N
XLogP-0.08
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(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
(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87923651
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(oxan-2-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 46876037
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10177111
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 44528512
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol (CID 22219312) is 2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol is C#CC1OC(n2cnc3c(NCC4CCCOC4)ncnc32)C(O)C1O.
What is the InChIKey of 2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is DPIXLDHSEYHJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-2-11-13(23)14(24)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-3-5-25-7-10/h1,8-11,13-14,17,23-24H,3-7H2,(H,18,19,20).
What are the key properties of 2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 359.39 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 22219312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).