[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate

C13H17N5O8S2 — CID 135874120

IUPAC[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)O)O[C@H]2n1c(=S)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H17N5O8S2/c1-13(2)25-6-4(3-23-28(20,21)22)24-10(7(6)26-13)18-8-5(15-12(18)27)9(19)17-11(14)16-8/h4,6-7,10H,3H2,1-2H3,(H,15,27)(H,20,21,22)(H3,14,16,17,19)/t4-,6-,7-,10-/m1/s1
InChIKeyLRMGTWMMFJIQKS-KQYNXXCUSA-N
MW435.44 g/mol
LogP-0.40
Rot. Bonds4

About [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate

[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate (PubChem CID 135874120) has the molecular formula C13H17N5O8S2 and a molecular weight of 435.44 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate
PubChem CID135874120
Molecular FormulaC13H17N5O8S2
Molecular Weight435.44 g/mol
Exact Mass435.05
IUPAC Name[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)O)O[C@H]2n1c(=S)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H17N5O8S2/c1-13(2)25-6-4(3-23-28(20,21)22)24-10(7(6)26-13)18-8-5(15-12(18)27)9(19)17-11(14)16-8/h4,6-7,10H,3H2,1-2H3,(H,15,27)(H,20,21,22)(H3,14,16,17,19)/t4-,6-,7-,10-/m1/s1
InChIKeyLRMGTWMMFJIQKS-KQYNXXCUSA-N
XLogP-0.40
TPSA183.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate with MolForge

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Related Compounds

2-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135959543
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135452695
2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 171702769
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
CID 135464290
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
[(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
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135867901
[(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate
CID 177459049
[(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
[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 137012424
[(4R,6R,6aR)-4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;9-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-8-bromo-1H-purin-6-one;2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,4R,5R)-5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride
CID 161087936
[(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 134501280

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate (CID 135874120) is [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)O)O[C@H]2n1c(=S)[nH]c2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate?
The InChIKey is LRMGTWMMFJIQKS-KQYNXXCUSA-N. The full InChI is InChI=1S/C13H17N5O8S2/c1-13(2)25-6-4(3-23-28(20,21)22)24-10(7(6)26-13)18-8-5(15-12(18)27)9(19)17-11(14)16-8/h4,6-7,10H,3H2,1-2H3,(H,15,27)(H,20,21,22)(H3,14,16,17,19)/t4-,6-,7-,10-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate?
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate has a molecular weight of 435.44 g/mol, XLogP of -0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate is sourced from PubChem (CID 135874120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).