2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione

C17H22N6O4S — CID 89006814

IUPAC2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione
SMILESCC(O[C@H](CO)C(O)CO)n1cnc2c(=S)nc(NCC#CC#CCN)[nH]c21
InChIInChI=1S/C17H22N6O4S/c1-11(27-13(9-25)12(26)8-24)23-10-20-14-15(23)21-17(22-16(14)28)19-7-5-3-2-4-6-18/h10-13,24-26H,6-9,18H2,1H3,(H2,19,21,22,28)/t11?,12?,13-/m1/s1
InChIKeyOTCNXONGDRAHCB-WXRRBKDZSA-N
MW406.47 g/mol
LogP-0.88
Rot. Bonds8

About 2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione

2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione (PubChem CID 89006814) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione
PubChem CID89006814
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione
SMILESCC(O[C@H](CO)C(O)CO)n1cnc2c(=S)nc(NCC#CC#CCN)[nH]c21
InChIInChI=1S/C17H22N6O4S/c1-11(27-13(9-25)12(26)8-24)23-10-20-14-15(23)21-17(22-16(14)28)19-7-5-3-2-4-6-18/h10-13,24-26H,6-9,18H2,1H3,(H2,19,21,22,28)/t11?,12?,13-/m1/s1
InChIKeyOTCNXONGDRAHCB-WXRRBKDZSA-N
XLogP-0.88
TPSA154.47 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione?
The IUPAC name of 2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione (CID 89006814) is 2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione.
What is the SMILES notation for 2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione?
The canonical SMILES for 2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione is CC(O[C@H](CO)C(O)CO)n1cnc2c(=S)nc(NCC#CC#CCN)[nH]c21.
What is the InChIKey of 2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione?
The InChIKey is OTCNXONGDRAHCB-WXRRBKDZSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-11(27-13(9-25)12(26)8-24)23-10-20-14-15(23)21-17(22-16(14)28)19-7-5-3-2-4-6-18/h10-13,24-26H,6-9,18H2,1H3,(H2,19,21,22,28)/t11?,12?,13-/m1/s1.
What are the key properties of 2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione?
2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione has a molecular weight of 406.47 g/mol, XLogP of -0.88, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminohexa-2,4-diynylamino)-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-3H-purine-6-thione is sourced from PubChem (CID 89006814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).