(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol

C19H21N7O2S — CID 169004616

IUPAC(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol
SMILESCCCCC#Cc1nc(N)c2nc(-c3ncccn3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C19H21N7O2S/c1-2-3-4-5-7-12-23-15(20)13-17(24-12)26(19-14(28)11(27)10-29-19)18(25-13)16-21-8-6-9-22-16/h6,8-9,11,14,19,27-28H,2-4,10H2,1H3,(H2,20,23,24)/t11-,14-,19-/m1/s1
InChIKeyTYRXKBJLBJADJJ-FRGNPEFRSA-N
MW411.49 g/mol
LogP1.37
Rot. Bonds4

About (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol

(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol (PubChem CID 169004616) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol
PubChem CID169004616
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol
SMILESCCCCC#Cc1nc(N)c2nc(-c3ncccn3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C19H21N7O2S/c1-2-3-4-5-7-12-23-15(20)13-17(24-12)26(19-14(28)11(27)10-29-19)18(25-13)16-21-8-6-9-22-16/h6,8-9,11,14,19,27-28H,2-4,10H2,1H3,(H2,20,23,24)/t11-,14-,19-/m1/s1
InChIKeyTYRXKBJLBJADJJ-FRGNPEFRSA-N
XLogP1.37
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol
CID 46875613
(2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl)tetrahydrothiophene-3,4-diol
CID 49870952
(2R,3R,4S)-2-(6-amino-2-((E)-hex-1-enyl)-9H-purin-9-yl)tetrahydrothiophene-3,4-diol
CID 49870953
(2R,3R,4S)-2-(6-amino-8-(hex-1-ynyl)-9H-purin-9-yl)tetrahydrothiophene-3,4-diol
CID 53317521
(2R,3R,4S)-2-(6-amino-8-((E)-hex-1-enyl)-9H-purin-9-yl)tetrahydrothiophene-3,4-diol
CID 53321200
(2R,3R,4S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)thiolane-3,4-diol
CID 127048326
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol
CID 71521835
2-(6-Aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol
CID 78096867
2-(6-Amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol
CID 75311206
2-(6-Amino-2-hex-1-enylpurin-9-yl)thiolane-3,4-diol
CID 75311207
2-(Hydroxymethyl)-5-purin-9-ylthiolane-3,4-diol
CID 155807913
2-{6-[((3S)oxolan-3-yl)amino]purin-9-yl}(4S,5S,2R,3R)-5-(pyrimidine-2-ylthiomethyl)oxolane-3,4-diol
CID 20592049

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol (CID 169004616) is (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol is CCCCC#Cc1nc(N)c2nc(-c3ncccn3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol?
The InChIKey is TYRXKBJLBJADJJ-FRGNPEFRSA-N. The full InChI is InChI=1S/C19H21N7O2S/c1-2-3-4-5-7-12-23-15(20)13-17(24-12)26(19-14(28)11(27)10-29-19)18(25-13)16-21-8-6-9-22-16/h6,8-9,11,14,19,27-28H,2-4,10H2,1H3,(H2,20,23,24)/t11-,14-,19-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol?
(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol has a molecular weight of 411.49 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol is sourced from PubChem (CID 169004616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).