methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate

C25H29N5O8S — CID 135271615

IUPACmethyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OCC1OC(n2cnc3c(SCc4ccc(OC)cc4)ncnc32)C2OC(C)(C)OC12
InChIInChI=1S/C25H29N5O8S/c1-25(2)37-19-16(10-35-24(32)26-9-17(31)34-4)36-23(20(19)38-25)30-13-29-18-21(30)27-12-28-22(18)39-11-14-5-7-15(33-3)8-6-14/h5-8,12-13,16,19-20,23H,9-11H2,1-4H3,(H,26,32)
InChIKeyIJIJUJLOSTXQNG-UHFFFAOYSA-N
MW559.60 g/mol
LogP2.44
Rot. Bonds9

About methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate

methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate (PubChem CID 135271615) has the molecular formula C25H29N5O8S and a molecular weight of 559.60 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate
PubChem CID135271615
Molecular FormulaC25H29N5O8S
Molecular Weight559.60 g/mol
Exact Mass559.17
IUPAC Namemethyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OCC1OC(n2cnc3c(SCc4ccc(OC)cc4)ncnc32)C2OC(C)(C)OC12
InChIInChI=1S/C25H29N5O8S/c1-25(2)37-19-16(10-35-24(32)26-9-17(31)34-4)36-23(20(19)38-25)30-13-29-18-21(30)27-12-28-22(18)39-11-14-5-7-15(33-3)8-6-14/h5-8,12-13,16,19-20,23H,9-11H2,1-4H3,(H,26,32)
InChIKeyIJIJUJLOSTXQNG-UHFFFAOYSA-N
XLogP2.44
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 135271608
9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 71037287
S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
CID 153301888
[(3aR,4R,6R,6aR)-4-(6-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 86607305
(4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide
CID 89211975
[(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-[(E)-benzylideneamino]carbamate
CID 10527663
[(3aS,4R,6R)-4-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-oxopropyl)carbamate
CID 157450450
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
[(3aR,4R,6R,6aR)-4-[6-(hydroxymethyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 175378926
[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate
CID 160633762
[(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
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate?
The IUPAC name of methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate (CID 135271615) is methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate is COC(=O)CNC(=O)OCC1OC(n2cnc3c(SCc4ccc(OC)cc4)ncnc32)C2OC(C)(C)OC12.
What is the InChIKey of methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate?
The InChIKey is IJIJUJLOSTXQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O8S/c1-25(2)37-19-16(10-35-24(32)26-9-17(31)34-4)36-23(20(19)38-25)30-13-29-18-21(30)27-12-28-22(18)39-11-14-5-7-15(33-3)8-6-14/h5-8,12-13,16,19-20,23H,9-11H2,1-4H3,(H,26,32).
What are the key properties of methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate?
methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate has a molecular weight of 559.60 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate is sourced from PubChem (CID 135271615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).