(2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate

C37H49N7O11Si2 — CID 11228207

IUPAC(2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c3NC(NC(=O)OCc3ccccc3[N+](=O)[O-])=NC43OC3c3ccccc3[N+](=O)[O-])C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C37H49N7O11Si2/c1-21(2)56(22(3)4)51-19-30-29(54-57(55-56,23(5)6)24(7)8)17-31(52-30)42-20-38-32-34(42)39-35(40-36(45)50-18-25-13-9-11-15-27(25)43(46)47)41-37(32)33(53-37)26-14-10-12-16-28(26)44(48)49/h9-16,20-24,29-31,33H,17-19H2,1-8H3,(H2,39,40,41,45)/t29-,30+,31+,33?,37?/m0/s1
InChIKeyPFLJKYAPEORCQA-BHTXQBTQSA-N
MW824.01 g/mol
LogP7.58
Rot. Bonds10

About (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate

(2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate (PubChem CID 11228207) has the molecular formula C37H49N7O11Si2 and a molecular weight of 824.01 g/mol. Its IUPAC name is (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate
PubChem CID11228207
Molecular FormulaC37H49N7O11Si2
Molecular Weight824.01 g/mol
Exact Mass823.30
IUPAC Name(2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c3NC(NC(=O)OCc3ccccc3[N+](=O)[O-])=NC43OC3c3ccccc3[N+](=O)[O-])C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C37H49N7O11Si2/c1-21(2)56(22(3)4)51-19-30-29(54-57(55-56,23(5)6)24(7)8)17-31(52-30)42-20-38-32-34(42)39-35(40-36(45)50-18-25-13-9-11-15-27(25)43(46)47)41-37(32)33(53-37)26-14-10-12-16-28(26)44(48)49/h9-16,20-24,29-31,33H,17-19H2,1-8H3,(H2,39,40,41,45)/t29-,30+,31+,33?,37?/m0/s1
InChIKeyPFLJKYAPEORCQA-BHTXQBTQSA-N
XLogP7.58
TPSA216.27 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.01
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate with MolForge

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Related Compounds

9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-phenylmethoxypurin-2-amine
CID 101368462
1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one
CID 15476932
9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-amine
CID 11081526
1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one
CID 131709877
1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione
CID 15334168
(2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate
CID 163988928
(2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate
CID 132556756
(2-nitrophenyl)methyl 2-fluoro-11-trichlorosilylundecanoate
CID 153492498
(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate
CID 122693836
N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 11527417
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 119592640

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate?
The IUPAC name of (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate (CID 11228207) is (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate.
What is the SMILES notation for (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate?
The canonical SMILES for (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c3NC(NC(=O)OCc3ccccc3[N+](=O)[O-])=NC43OC3c3ccccc3[N+](=O)[O-])C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate?
The InChIKey is PFLJKYAPEORCQA-BHTXQBTQSA-N. The full InChI is InChI=1S/C37H49N7O11Si2/c1-21(2)56(22(3)4)51-19-30-29(54-57(55-56,23(5)6)24(7)8)17-31(52-30)42-20-38-32-34(42)39-35(40-36(45)50-18-25-13-9-11-15-27(25)43(46)47)41-37(32)33(53-37)26-14-10-12-16-28(26)44(48)49/h9-16,20-24,29-31,33H,17-19H2,1-8H3,(H2,39,40,41,45)/t29-,30+,31+,33?,37?/m0/s1.
What are the key properties of (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate?
(2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate has a molecular weight of 824.01 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3'-(2-nitrophenyl)spiro[3H-purine-6,2'-oxirane]-2-yl]carbamate is sourced from PubChem (CID 11228207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).