[4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C19H22N6O4S — CID 4592165

IUPAC[4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)OC2C(CO)OC(n3nnc4c(SCc5ccccc5)nc(N)nc43)C2O1
InChIInChI=1S/C19H22N6O4S/c1-19(2)28-13-11(8-26)27-17(14(13)29-19)25-15-12(23-24-25)16(22-18(20)21-15)30-9-10-6-4-3-5-7-10/h3-7,11,13-14,17,26H,8-9H2,1-2H3,(H2,20,21,22)
InChIKeyDXMOTKNAJDSBOD-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.51
Rot. Bonds5

About [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 4592165) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID4592165
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name[4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)OC2C(CO)OC(n3nnc4c(SCc5ccccc5)nc(N)nc43)C2O1
InChIInChI=1S/C19H22N6O4S/c1-19(2)28-13-11(8-26)27-17(14(13)29-19)25-15-12(23-24-25)16(22-18(20)21-15)30-9-10-6-4-3-5-7-10/h3-7,11,13-14,17,26H,8-9H2,1-2H3,(H2,20,21,22)
InChIKeyDXMOTKNAJDSBOD-UHFFFAOYSA-N
XLogP1.51
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 4592165) is [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)OC2C(CO)OC(n3nnc4c(SCc5ccccc5)nc(N)nc43)C2O1.
What is the InChIKey of [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is DXMOTKNAJDSBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-19(2)28-13-11(8-26)27-17(14(13)29-19)25-15-12(23-24-25)16(22-18(20)21-15)30-9-10-6-4-3-5-7-10/h3-7,11,13-14,17,26H,8-9H2,1-2H3,(H2,20,21,22).
What are the key properties of [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 430.49 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-7-benzylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 4592165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).