(2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol

C15H21N5O2S — CID 53321200

IUPAC(2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol
SMILESCCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N5O2S/c1-2-3-4-5-6-10-19-11-13(16)17-8-18-14(11)20(10)15-12(22)9(21)7-23-15/h5-6,8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,17,18)/b6-5+/t9-,12-,15-/m1/s1
InChIKeyRHUKZCSJKNZBOF-GXDOZBQNSA-N
MW335.43 g/mol
LogP1.58
Rot. Bonds5

About (2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol

(2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol (PubChem CID 53321200) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol
PubChem CID53321200
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name(2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol
SMILESCCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N5O2S/c1-2-3-4-5-6-10-19-11-13(16)17-8-18-14(11)20(10)15-12(22)9(21)7-23-15/h5-6,8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,17,18)/b6-5+/t9-,12-,15-/m1/s1
InChIKeyRHUKZCSJKNZBOF-GXDOZBQNSA-N
XLogP1.58
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol (CID 53321200) is (2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol is CCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol?
The InChIKey is RHUKZCSJKNZBOF-GXDOZBQNSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-2-3-4-5-6-10-19-11-13(16)17-8-18-14(11)20(10)15-12(22)9(21)7-23-15/h5-6,8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,17,18)/b6-5+/t9-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol?
(2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol has a molecular weight of 335.43 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[6-amino-8-[(E)-hex-1-enyl]purin-9-yl]thiolane-3,4-diol is sourced from PubChem (CID 53321200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).