(2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol

C19H21N5O3S — CID 164885960

IUPAC(2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol
SMILESCCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C19H21N5O3S/c1-2-3-4-5-8-13-21-16(20)14-18(22-13)24(19-15(26)11(25)10-27-19)17(23-14)12-7-6-9-28-12/h6-7,9,11,15,19,25-26H,2-4,10H2,1H3,(H2,20,21,22)/t11-,15-,19-/m1/s1
InChIKeyMUHXGASCCALSAJ-PRIMNGNOSA-N
MW399.48 g/mol
LogP1.93
Rot. Bonds4

About (2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol

(2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol (PubChem CID 164885960) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is (2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol
PubChem CID164885960
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name(2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol
SMILESCCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C19H21N5O3S/c1-2-3-4-5-8-13-21-16(20)14-18(22-13)24(19-15(26)11(25)10-27-19)17(23-14)12-7-6-9-28-12/h6-7,9,11,15,19,25-26H,2-4,10H2,1H3,(H2,20,21,22)/t11-,15-,19-/m1/s1
InChIKeyMUHXGASCCALSAJ-PRIMNGNOSA-N
XLogP1.93
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol (CID 164885960) is (2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol is CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is MUHXGASCCALSAJ-PRIMNGNOSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-2-3-4-5-8-13-21-16(20)14-18(22-13)24(19-15(26)11(25)10-27-19)17(23-14)12-7-6-9-28-12/h6-7,9,11,15,19,25-26H,2-4,10H2,1H3,(H2,20,21,22)/t11-,15-,19-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol?
(2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 399.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(6-amino-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 164885960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).