[7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid

C17H22N4O5S — CID 137479741

IUPAC[7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid
SMILESCSC[C@H]1O[C@@H](n2ccc3c(NC(=O)O)ncnc32)[C@@H]2OC(C)(C)O[C@]12C
InChIInChI=1S/C17H22N4O5S/c1-16(2)25-11-14(24-10(7-27-4)17(11,3)26-16)21-6-5-9-12(20-15(22)23)18-8-19-13(9)21/h5-6,8,10-11,14H,7H2,1-4H3,(H,22,23)(H,18,19,20)/t10-,11+,14-,17-/m1/s1
InChIKeyNVGWDPNXLLVFNL-KOZDUTSQSA-N
MW394.45 g/mol
LogP2.69
Rot. Bonds4

About [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid

[7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid (PubChem CID 137479741) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid
PubChem CID137479741
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name[7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid
SMILESCSC[C@H]1O[C@@H](n2ccc3c(NC(=O)O)ncnc32)[C@@H]2OC(C)(C)O[C@]12C
InChIInChI=1S/C17H22N4O5S/c1-16(2)25-11-14(24-10(7-27-4)17(11,3)26-16)21-6-5-9-12(20-15(22)23)18-8-19-13(9)21/h5-6,8,10-11,14H,7H2,1-4H3,(H,22,23)(H,18,19,20)/t10-,11+,14-,17-/m1/s1
InChIKeyNVGWDPNXLLVFNL-KOZDUTSQSA-N
XLogP2.69
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid with MolForge

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Related Compounds

CID 167995218
CID 167995218
7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine
CID 137479815
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 176778134
[(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol
CID 137479731
CID 161305232
CID 161305232
[(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate
CID 156756370
1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one
CID 122482745
7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 167586822
[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone
CID 122482710
[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
CID 169132844
[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
(1R)-1-[(4R,6S,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
CID 158864399

Frequently Asked Questions

What is the IUPAC name of [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid (CID 137479741) is [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid is CSC[C@H]1O[C@@H](n2ccc3c(NC(=O)O)ncnc32)[C@@H]2OC(C)(C)O[C@]12C.
What is the InChIKey of [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid?
The InChIKey is NVGWDPNXLLVFNL-KOZDUTSQSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-16(2)25-11-14(24-10(7-27-4)17(11,3)26-16)21-6-5-9-12(20-15(22)23)18-8-19-13(9)21/h5-6,8,10-11,14H,7H2,1-4H3,(H,22,23)(H,18,19,20)/t10-,11+,14-,17-/m1/s1.
What are the key properties of [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid?
[7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid has a molecular weight of 394.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 137479741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).