sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate

C35H45N10NaO9S3 — CID 157491557

IUPACsodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.C[S-].Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)cc1.[Na+]
InChIInChI=1S/C20H23N5O6S.C14H19N5O3S.CH4S.Na/c1-11-4-6-12(7-5-11)32(26,27)28-8-13-15-16(31-20(2,3)30-15)19(29-13)25-10-24-14-17(21)22-9-23-18(14)25;1-14(2)21-9-7(4-23-3)20-13(10(9)22-14)19-6-18-8-11(15)16-5-17-12(8)19;1-2;/h4-7,9-10,13,15-16,19H,8H2,1-3H3,(H2,21,22,23);5-7,9-10,13H,4H2,1-3H3,(H2,15,16,17);2H,1H3;/q;;;+1/p-1/t13-,15-,16-,19-;7-,9-,10-,13-;;/m11../s1
InChIKeyBXIJJMXSEAAOCE-LNZFHOIHSA-M
MW869.00 g/mol
LogP-0.10
Rot. Bonds8

About sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate

sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate (PubChem CID 157491557) has the molecular formula C35H45N10NaO9S3 and a molecular weight of 869.00 g/mol. Its IUPAC name is sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate.

Molecular Properties

Compound Namesodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate
PubChem CID157491557
Molecular FormulaC35H45N10NaO9S3
Molecular Weight869.00 g/mol
Exact Mass868.24
IUPAC Namesodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.C[S-].Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)cc1.[Na+]
InChIInChI=1S/C20H23N5O6S.C14H19N5O3S.CH4S.Na/c1-11-4-6-12(7-5-11)32(26,27)28-8-13-15-16(31-20(2,3)30-15)19(29-13)25-10-24-14-17(21)22-9-23-18(14)25;1-14(2)21-9-7(4-23-3)20-13(10(9)22-14)19-6-18-8-11(15)16-5-17-12(8)19;1-2;/h4-7,9-10,13,15-16,19H,8H2,1-3H3,(H2,21,22,23);5-7,9-10,13H,4H2,1-3H3,(H2,15,16,17);2H,1H3;/q;;;+1/p-1/t13-,15-,16-,19-;7-,9-,10-,13-;;/m11../s1
InChIKeyBXIJJMXSEAAOCE-LNZFHOIHSA-M
XLogP-0.10
TPSA237.99 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.00
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate with MolForge

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Related Compounds

[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid
CID 67975388
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 25047763
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(4-chloro-2-hydroxybenzoyl)sulfamate
CID 25041917
[(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate
CID 98515004
9-[(3aS,4S,6S,6aS)-2,2-dimethyl-6-(methylaminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 124930940
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
CID 59824666
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
methyl 4-[[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]butanoate
CID 10574293

Frequently Asked Questions

What is the IUPAC name of sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate?
The IUPAC name of sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate (CID 157491557) is sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate.
What is the SMILES notation for sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate?
The canonical SMILES for sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate is CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.C[S-].Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)cc1.[Na+].
What is the InChIKey of sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate?
The InChIKey is BXIJJMXSEAAOCE-LNZFHOIHSA-M. The full InChI is InChI=1S/C20H23N5O6S.C14H19N5O3S.CH4S.Na/c1-11-4-6-12(7-5-11)32(26,27)28-8-13-15-16(31-20(2,3)30-15)19(29-13)25-10-24-14-17(21)22-9-23-18(14)25;1-14(2)21-9-7(4-23-3)20-13(10(9)22-14)19-6-18-8-11(15)16-5-17-12(8)19;1-2;/h4-7,9-10,13,15-16,19H,8H2,1-3H3,(H2,21,22,23);5-7,9-10,13H,4H2,1-3H3,(H2,15,16,17);2H,1H3;/q;;;+1/p-1/t13-,15-,16-,19-;7-,9-,10-,13-;;/m11../s1.
What are the key properties of sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate?
sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate has a molecular weight of 869.00 g/mol, XLogP of -0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate is sourced from PubChem (CID 157491557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).