5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

C14H18N4O4S — CID 145058801

IUPAC5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESCC#CC(O)C(C)OC(CC)n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H18N4O4S/c1-4-6-8(19)7(3)22-9(5-2)18-11-10(23-14(18)21)12(20)17-13(15)16-11/h7-9,19H,5H2,1-3H3,(H3,15,16,17,20)
InChIKeyTVCQDWKKHJDGHU-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.43
Rot. Bonds5

About 5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 145058801) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
PubChem CID145058801
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESCC#CC(O)C(C)OC(CC)n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H18N4O4S/c1-4-6-8(19)7(3)22-9(5-2)18-11-10(23-14(18)21)12(20)17-13(15)16-11/h7-9,19H,5H2,1-3H3,(H3,15,16,17,20)
InChIKeyTVCQDWKKHJDGHU-UHFFFAOYSA-N
XLogP0.43
TPSA123.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (CID 145058801) is 5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is CC#CC(O)C(C)OC(CC)n1c(=O)sc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The InChIKey is TVCQDWKKHJDGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-4-6-8(19)7(3)22-9(5-2)18-11-10(23-14(18)21)12(20)17-13(15)16-11/h7-9,19H,5H2,1-3H3,(H3,15,16,17,20).
What are the key properties of 5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione has a molecular weight of 338.39 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-(3-hydroxyhex-4-yn-2-yloxy)propyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 145058801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).