(3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H25N5O4S — CID 46874116

IUPAC(3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NC4CCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H25N5O4S/c27-10-14-16(28)17(29)20(30-14)26-11-22-15-18(23-12-6-4-5-7-12)24-21(25-19(15)26)31-13-8-2-1-3-9-13/h1-3,8-9,11-12,14,16-17,20,27-29H,4-7,10H2,(H,23,24,25)/t14-,16-,17-,20?/m1/s1
InChIKeyRHRLFFPQYQNNDT-FIALEDGQSA-N
MW443.53 g/mol
LogP1.94
Rot. Bonds6

About (3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46874116) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46874116
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name(3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NC4CCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H25N5O4S/c27-10-14-16(28)17(29)20(30-14)26-11-22-15-18(23-12-6-4-5-7-12)24-21(25-19(15)26)31-13-8-2-1-3-9-13/h1-3,8-9,11-12,14,16-17,20,27-29H,4-7,10H2,(H,23,24,25)/t14-,16-,17-,20?/m1/s1
InChIKeyRHRLFFPQYQNNDT-FIALEDGQSA-N
XLogP1.94
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

8-(4-Chlorophenylthio)-cAMP
CID 91636
CV-1808
CID 6917803
Gs-9667
CID 11561692
Benzyladenosine
CID 92208
(R)-Pia
CID 93205
2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1585
N(6)-Phenyladenosine
CID 101430
N(6)-(2,2-Diphenylethyl)adenosine
CID 10388920
6-Benzylthioinosine
CID 95263
(S)-Pia
CID 5312112
N6-(2-Phenylethyl)adenosine
CID 9929340
PD 117519
CID 13424663

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46874116) is (3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NC4CCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RHRLFFPQYQNNDT-FIALEDGQSA-N. The full InChI is InChI=1S/C21H25N5O4S/c27-10-14-16(28)17(29)20(30-14)26-11-22-15-18(23-12-6-4-5-7-12)24-21(25-19(15)26)31-13-8-2-1-3-9-13/h1-3,8-9,11-12,14,16-17,20,27-29H,4-7,10H2,(H,23,24,25)/t14-,16-,17-,20?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 443.53 g/mol, XLogP of 1.94, 6 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-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46874116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).