(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C15H23N5O4S — CID 127261544

IUPAC(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H23N5O4S/c1-2-3-4-5-25-13-9-12(18-15(16)19-13)20(7-17-9)14-11(23)10(22)8(6-21)24-14/h7-8,10-11,14,21-23H,2-6H2,1H3,(H2,16,18,19)/t8-,10-,11-,14-/m1/s1
InChIKeyUREWHIJUEXKEPW-IDTAVKCVSA-N
MW369.45 g/mol
LogP0.30
Rot. Bonds7

About (2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 127261544) has the molecular formula C15H23N5O4S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID127261544
Molecular FormulaC15H23N5O4S
Molecular Weight369.45 g/mol
Exact Mass369.15
IUPAC Name(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H23N5O4S/c1-2-3-4-5-25-13-9-12(18-15(16)19-13)20(7-17-9)14-11(23)10(22)8(6-21)24-14/h7-8,10-11,14,21-23H,2-6H2,1H3,(H2,16,18,19)/t8-,10-,11-,14-/m1/s1
InChIKeyUREWHIJUEXKEPW-IDTAVKCVSA-N
XLogP0.30
TPSA139.54 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 ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54319225
(2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131878226
(2R,3R,4S,5R)-2-[2-dodecylsulfanyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102501687
(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876589
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6560355
(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70812240
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
bis(2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-selenolate);platinum(2+)
CID 11970192
(3S,4R,5S)-2-[2-amino-6-[4-[[2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876447
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)-4-pentoxyoxolan-3-ol
CID 91126987

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 127261544) is (2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UREWHIJUEXKEPW-IDTAVKCVSA-N. The full InChI is InChI=1S/C15H23N5O4S/c1-2-3-4-5-25-13-9-12(18-15(16)19-13)20(7-17-9)14-11(23)10(22)8(6-21)24-14/h7-8,10-11,14,21-23H,2-6H2,1H3,(H2,16,18,19)/t8-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 369.45 g/mol, XLogP of 0.30, 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-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 127261544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).