[(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate

C23H27N5O8S — CID 22840021

IUPAC[(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@H]2O[C@@H](n3c(=S)[nH]c4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C23H27N5O8S/c1-23(2)35-16-13(8-33-21(29)10-6-11(30-3)15(32-5)12(7-10)31-4)34-20(17(16)36-23)28-19-14(27-22(28)37)18(24)25-9-26-19/h6-7,9,13,16-17,20H,8H2,1-5H3,(H,27,37)(H2,24,25,26)/t13-,16-,17-,20-/m1/s1
InChIKeyDXZSAOFFYGVZON-AEVYOOLXSA-N
MW533.56 g/mol
LogP2.37
Rot. Bonds7

About [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate

[(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate (PubChem CID 22840021) has the molecular formula C23H27N5O8S and a molecular weight of 533.56 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate
PubChem CID22840021
Molecular FormulaC23H27N5O8S
Molecular Weight533.56 g/mol
Exact Mass533.16
IUPAC Name[(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@H]2O[C@@H](n3c(=S)[nH]c4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C23H27N5O8S/c1-23(2)35-16-13(8-33-21(29)10-6-11(30-3)15(32-5)12(7-10)31-4)34-20(17(16)36-23)28-19-14(27-22(28)37)18(24)25-9-26-19/h6-7,9,13,16-17,20H,8H2,1-5H3,(H,27,37)(H2,24,25,26)/t13-,16-,17-,20-/m1/s1
InChIKeyDXZSAOFFYGVZON-AEVYOOLXSA-N
XLogP2.37
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate (CID 22840021) is [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC[C@H]2O[C@@H](n3c(=S)[nH]c4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)cc(OC)c1OC.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate?
The InChIKey is DXZSAOFFYGVZON-AEVYOOLXSA-N. The full InChI is InChI=1S/C23H27N5O8S/c1-23(2)35-16-13(8-33-21(29)10-6-11(30-3)15(32-5)12(7-10)31-4)34-20(17(16)36-23)28-19-14(27-22(28)37)18(24)25-9-26-19/h6-7,9,13,16-17,20H,8H2,1-5H3,(H,27,37)(H2,24,25,26)/t13-,16-,17-,20-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate?
[(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate has a molecular weight of 533.56 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 22840021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).