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

C16H21N5O5S — CID 135464290

IUPAC9-[(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
SMILESC=CCn1c(=S)n([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C16H21N5O5S/c1-4-5-20-8-11(18-14(17)19-12(8)23)21(15(20)27)13-10-9(7(6-22)24-13)25-16(2,3)26-10/h4,7,9-10,13,22H,1,5-6H2,2-3H3,(H3,17,18,19,23)/t7-,9-,10-,13-/m1/s1
InChIKeyZDWHDAZRQFTRLI-QYVSTXNMSA-N
MW395.44 g/mol
LogP0.43
Rot. Bonds4

About 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

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 (PubChem CID 135464290) has the molecular formula C16H21N5O5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID135464290
Molecular FormulaC16H21N5O5S
Molecular Weight395.44 g/mol
Exact Mass395.13
IUPAC Name9-[(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
SMILESC=CCn1c(=S)n([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C16H21N5O5S/c1-4-5-20-8-11(18-14(17)19-12(8)23)21(15(20)27)13-10-9(7(6-22)24-13)25-16(2,3)26-10/h4,7,9-10,13,22H,1,5-6H2,2-3H3,(H3,17,18,19,23)/t7-,9-,10-,13-/m1/s1
InChIKeyZDWHDAZRQFTRLI-QYVSTXNMSA-N
XLogP0.43
TPSA129.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303
9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione
CID 136963310
2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 136609073
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-(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
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[3-(dimethylamino)propyl]-1H-purine-6,8-dione
CID 135531219
2-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetic acid
CID 135980129
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
CID 170151668
2-amino-7-but-2-ynyl-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 147012311
methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
CID 176652613
[(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 162255000

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(=S)n([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 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?
The InChIKey is ZDWHDAZRQFTRLI-QYVSTXNMSA-N. The full InChI is InChI=1S/C16H21N5O5S/c1-4-5-20-8-11(18-14(17)19-12(8)23)21(15(20)27)13-10-9(7(6-22)24-13)25-16(2,3)26-10/h4,7,9-10,13,22H,1,5-6H2,2-3H3,(H3,17,18,19,23)/t7-,9-,10-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.44 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135464290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).