(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H23N5O4S — CID 54153923

IUPAC(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCNc1ncnc2c1nc(SC)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H23N5O4S/c1-3-4-5-16-12-9-13(18-7-17-12)20(15(19-9)25-2)14-11(23)10(22)8(6-21)24-14/h7-8,10-11,14,21-23H,3-6H2,1-2H3,(H,16,17,18)/t8-,10-,11-,14-/m1/s1
InChIKeyOJSGKCPURMNIQN-IDTAVKCVSA-N
MW369.45 g/mol
LogP0.37
Rot. Bonds7

About (2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 54153923) has the molecular formula C15H23N5O4S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID54153923
Molecular FormulaC15H23N5O4S
Molecular Weight369.45 g/mol
Exact Mass369.15
IUPAC Name(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCNc1ncnc2c1nc(SC)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H23N5O4S/c1-3-4-5-16-12-9-13(18-7-17-12)20(15(19-9)25-2)14-11(23)10(22)8(6-21)24-14/h7-8,10-11,14,21-23H,3-6H2,1-2H3,(H,16,17,18)/t8-,10-,11-,14-/m1/s1
InChIKeyOJSGKCPURMNIQN-IDTAVKCVSA-N
XLogP0.37
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-[8-bromo-6-(butylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57028284
(2R,3R,4S,5R)-2-[6,8-bis(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57292200
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877189
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70388377
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59070010
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium
CID 67942798
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
(2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 20810144

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 54153923) is (2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCCCNc1ncnc2c1nc(SC)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OJSGKCPURMNIQN-IDTAVKCVSA-N. The full InChI is InChI=1S/C15H23N5O4S/c1-3-4-5-16-12-9-13(18-7-17-12)20(15(19-9)25-2)14-11(23)10(22)8(6-21)24-14/h7-8,10-11,14,21-23H,3-6H2,1-2H3,(H,16,17,18)/t8-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 369.45 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 54153923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).