(3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C22H29N5O4S — CID 46877189

IUPAC(3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H29N5O4S/c1-2-3-7-10-23-22-26-16-19(27(22)21-18(30)17(29)15(11-28)31-21)24-13-25-20(16)32-12-14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18,21,28-30H,2-3,7,10-12H2,1H3,(H,23,26)/t15-,17-,18-,21?/m1/s1
InChIKeyWJQWAYAXBWACGA-GWRCBPMCSA-N
MW459.57 g/mol
LogP2.33
Rot. Bonds10

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

(3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46877189) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46877189
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name(3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H29N5O4S/c1-2-3-7-10-23-22-26-16-19(27(22)21-18(30)17(29)15(11-28)31-21)24-13-25-20(16)32-12-14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18,21,28-30H,2-3,7,10-12H2,1H3,(H,23,26)/t15-,17-,18-,21?/m1/s1
InChIKeyWJQWAYAXBWACGA-GWRCBPMCSA-N
XLogP2.33
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.33
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

(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877100
2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
(2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70388377
(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54153923
(2R,3R,4S,5R)-2-[6-amino-8-(2-phenoxyethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034992
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(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-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one
CID 137230453
(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737963
(2R,3R,4S,5R)-2-[8-(aminomethyl)-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86679048
(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 151710645

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46877189) is (3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WJQWAYAXBWACGA-GWRCBPMCSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-2-3-7-10-23-22-26-16-19(27(22)21-18(30)17(29)15(11-28)31-21)24-13-25-20(16)32-12-14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18,21,28-30H,2-3,7,10-12H2,1H3,(H,23,26)/t15-,17-,18-,21?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 459.57 g/mol, XLogP of 2.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46877189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).