[(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate

C23H22ClN3O6 — CID 25118986

IUPAC[(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
SMILESC[C@@]12OC(c3ccc(Cl)cc3)O[C@@H]1[C@@H](COC(=O)C1CC1)O[C@H]2c1coc2c(N)ncnc12
InChIInChI=1S/C23H22ClN3O6/c1-23-18(14-8-29-17-16(14)26-10-27-20(17)25)31-15(9-30-21(28)11-2-3-11)19(23)32-22(33-23)12-4-6-13(24)7-5-12/h4-8,10-11,15,18-19,22H,2-3,9H2,1H3,(H2,25,26,27)/t15-,18+,19-,22?,23+/m1/s1
InChIKeySNVMCNQPLOGWKN-SSZLBPNRSA-N
MW471.90 g/mol
LogP3.72
Rot. Bonds5

About [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate

[(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate (PubChem CID 25118986) has the molecular formula C23H22ClN3O6 and a molecular weight of 471.90 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
PubChem CID25118986
Molecular FormulaC23H22ClN3O6
Molecular Weight471.90 g/mol
Exact Mass471.12
IUPAC Name[(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
SMILESC[C@@]12OC(c3ccc(Cl)cc3)O[C@@H]1[C@@H](COC(=O)C1CC1)O[C@H]2c1coc2c(N)ncnc12
InChIInChI=1S/C23H22ClN3O6/c1-23-18(14-8-29-17-16(14)26-10-27-20(17)25)31-15(9-30-21(28)11-2-3-11)19(23)32-22(33-23)12-4-6-13(24)7-5-12/h4-8,10-11,15,18-19,22H,2-3,9H2,1H3,(H2,25,26,27)/t15-,18+,19-,22?,23+/m1/s1
InChIKeySNVMCNQPLOGWKN-SSZLBPNRSA-N
XLogP3.72
TPSA118.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate with MolForge

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Related Compounds

[(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
CID 135876082
[(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2,3a-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 58091476
[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 25119695
(2S,5S)-2-(4-aminofuro[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol
CID 143157481
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 159780449
[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium
CID 87085793
7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one
CID 135875934
S-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 11679069
O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate
CID 173003296
7-[(2R,5S)-3-methyl-5-(trityloxymethyl)oxolan-2-yl]furo[3,2-d]pyrimidin-4-amine;propane-2,2-diol
CID 143157560
(2S,3R,4R,5R)-2-(4-hydrazinylfuro[3,2-d]pyrimidin-7-yl)-5-(methoxymethyl)-3-methyloxolane-3,4-diol
CID 71048291
(2S,3R,4R,5R)-2-(4-hydrazinylfuro[3,2-d]pyrimidin-7-yl)-5-(2-hydroxyethyl)-3-methyloxolane-3,4-diol
CID 59859715

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate?
The IUPAC name of [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate (CID 25118986) is [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate?
The canonical SMILES for [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate is C[C@@]12OC(c3ccc(Cl)cc3)O[C@@H]1[C@@H](COC(=O)C1CC1)O[C@H]2c1coc2c(N)ncnc12.
What is the InChIKey of [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate?
The InChIKey is SNVMCNQPLOGWKN-SSZLBPNRSA-N. The full InChI is InChI=1S/C23H22ClN3O6/c1-23-18(14-8-29-17-16(14)26-10-27-20(17)25)31-15(9-30-21(28)11-2-3-11)19(23)32-22(33-23)12-4-6-13(24)7-5-12/h4-8,10-11,15,18-19,22H,2-3,9H2,1H3,(H2,25,26,27)/t15-,18+,19-,22?,23+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate?
[(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate has a molecular weight of 471.90 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 25118986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).