[2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate

C20H20N4O6S — CID 4579950

IUPAC[2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate
SMILESCC1(C)OC2C(COC(=O)Oc3ccccc3)OC(n3cnc4c(=S)nc[nH]c43)C2O1
InChIInChI=1S/C20H20N4O6S/c1-20(2)29-14-12(8-26-19(25)27-11-6-4-3-5-7-11)28-18(15(14)30-20)24-10-23-13-16(24)21-9-22-17(13)31/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H,21,22,31)
InChIKeySBCAIAFZGQVZKY-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.12
Rot. Bonds4

About [2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate

[2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate (PubChem CID 4579950) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is [2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate.

Molecular Properties

Compound Name[2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate
PubChem CID4579950
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name[2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate
SMILESCC1(C)OC2C(COC(=O)Oc3ccccc3)OC(n3cnc4c(=S)nc[nH]c43)C2O1
InChIInChI=1S/C20H20N4O6S/c1-20(2)29-14-12(8-26-19(25)27-11-6-4-3-5-7-11)28-18(15(14)30-20)24-10-23-13-16(24)21-9-22-17(13)31/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H,21,22,31)
InChIKeySBCAIAFZGQVZKY-UHFFFAOYSA-N
XLogP3.12
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate
CID 135459447
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione
CID 51404017
[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 170676940
9-[(3aR,4S,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 136811101
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
CID 158611587
[(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137138635
[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3922245
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate
CID 135590419

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate?
The IUPAC name of [2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate (CID 4579950) is [2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate.
What is the SMILES notation for [2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate?
The canonical SMILES for [2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate is CC1(C)OC2C(COC(=O)Oc3ccccc3)OC(n3cnc4c(=S)nc[nH]c43)C2O1.
What is the InChIKey of [2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate?
The InChIKey is SBCAIAFZGQVZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-20(2)29-14-12(8-26-19(25)27-11-6-4-3-5-7-11)28-18(15(14)30-20)24-10-23-13-16(24)21-9-22-17(13)31/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H,21,22,31).
What are the key properties of [2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate?
[2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate has a molecular weight of 444.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate is sourced from PubChem (CID 4579950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).