ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate

C27H37N5O9 — CID 164935162

IUPACethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12OC(n1cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc31)C1OC(C)(C)O[C@H]12
InChIInChI=1S/C27H37N5O9/c1-10-36-21(33)14-11-27(14)17-16(37-26(8,9)38-17)20(39-27)31-13-30-15-18(31)28-12-29-19(15)32(22(34)40-24(2,3)4)23(35)41-25(5,6)7/h12-14,16-17,20H,10-11H2,1-9H3/t14-,16?,17-,20?,27+/m1/s1
InChIKeyGYLLBCCHDGDPDK-KWZRLYJASA-N
MW575.62 g/mol
LogP3.87
Rot. Bonds4

About ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate

ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate (PubChem CID 164935162) has the molecular formula C27H37N5O9 and a molecular weight of 575.62 g/mol. Its IUPAC name is ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
PubChem CID164935162
Molecular FormulaC27H37N5O9
Molecular Weight575.62 g/mol
Exact Mass575.26
IUPAC Nameethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12OC(n1cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc31)C1OC(C)(C)O[C@H]12
InChIInChI=1S/C27H37N5O9/c1-10-36-21(33)14-11-27(14)17-16(37-26(8,9)38-17)20(39-27)31-13-30-15-18(31)28-12-29-19(15)32(22(34)40-24(2,3)4)23(35)41-25(5,6)7/h12-14,16-17,20H,10-11H2,1-9H3/t14-,16?,17-,20?,27+/m1/s1
InChIKeyGYLLBCCHDGDPDK-KWZRLYJASA-N
XLogP3.87
TPSA153.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[(1R)-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163885632
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate
CID 76789567
tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58451192
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712
[(4S,6aS)-6-(6-aminopurin-9-yl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]methanol
CID 164935277
tert-butyl N-[9-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141214551
tert-butyl N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-sulfamoylcarbamate
CID 134953699
tert-butyl N-[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-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate
CID 168832112
tert-butyl N-[1-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167562141
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
9-[(6R,6aS)-2,2,3'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine
CID 167591593
tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156903592

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate (CID 164935162) is ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1C[C@]12OC(n1cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc31)C1OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate?
The InChIKey is GYLLBCCHDGDPDK-KWZRLYJASA-N. The full InChI is InChI=1S/C27H37N5O9/c1-10-36-21(33)14-11-27(14)17-16(37-26(8,9)38-17)20(39-27)31-13-30-15-18(31)28-12-29-19(15)32(22(34)40-24(2,3)4)23(35)41-25(5,6)7/h12-14,16-17,20H,10-11H2,1-9H3/t14-,16?,17-,20?,27+/m1/s1.
What are the key properties of ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate has a molecular weight of 575.62 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 164935162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).