(1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol

C14H19N5O2S — CID 57083073

IUPAC(1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
SMILESC=CCSc1nc(N)nc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C14H19N5O2S/c1-2-3-22-13-11-12(17-14(15)18-13)19(7-16-11)9-4-8(6-20)10(21)5-9/h2,7-10,20-21H,1,3-6H2,(H2,15,17,18)/t8-,9-,10+/m1/s1
InChIKeyOODDFCSKEBXDDP-BBBLOLIVSA-N
MW321.41 g/mol
LogP0.99
Rot. Bonds5

About (1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol

(1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 57083073) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is (1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID57083073
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name(1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
SMILESC=CCSc1nc(N)nc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C14H19N5O2S/c1-2-3-22-13-11-12(17-14(15)18-13)19(7-16-11)9-4-8(6-20)10(21)5-9/h2,7-10,20-21H,1,3-6H2,(H2,15,17,18)/t8-,9-,10+/m1/s1
InChIKeyOODDFCSKEBXDDP-BBBLOLIVSA-N
XLogP0.99
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 54532575
[3-(2-amino-6-methylsulfanylpurin-9-yl)cyclobutyl]methanol
CID 150364719
4-[2-amino-6-(cyclopropylmethylamino)purin-9-yl]-2-(hydroxymethyl)cyclopentan-1-ol;dihydrochloride
CID 77366835
trans-(1R,2R)-4-(2,6-diaminopurin-9-yl)cyclopentane-1,2-diol
CID 73050804
(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
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
[(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 67797300
[4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 19822747
(2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol
CID 15172878
[(1S,4R)-4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 67797601
[4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 19822707
[(1R,2R)-2-(2-amino-6-chloropurin-9-yl)cyclopentyl]methanol
CID 139633326

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol (CID 57083073) is (1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol is C=CCSc1nc(N)nc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)C1.
What is the InChIKey of (1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is OODDFCSKEBXDDP-BBBLOLIVSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-2-3-22-13-11-12(17-14(15)18-13)19(7-16-11)9-4-8(6-20)10(21)5-9/h2,7-10,20-21H,1,3-6H2,(H2,15,17,18)/t8-,9-,10+/m1/s1.
What are the key properties of (1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol?
(1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 321.41 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 57083073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).