N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide

C27H44N6O6Si — CID 91154402

IUPACN-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide
SMILESCO[C@H]1C(n2cnc3c(NC(=O)C(C)C)nc(NC(=O)C(C)C)nc32)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]21
InChIInChI=1S/C27H44N6O6Si/c1-14(2)22(34)29-20-17-21(31-25(30-20)32-23(35)15(3)4)33(13-28-17)24-19(36-11)18-16(38-24)12-37-40(39-18,26(5,6)7)27(8,9)10/h13-16,18-19,24H,12H2,1-11H3,(H2,29,30,31,32,34,35)/t16-,18-,19-,24?/m1/s1
InChIKeyGKIHSCUBEWTNHP-CDWWFMOKSA-N
MW576.77 g/mol
LogP4.39
Rot. Bonds6

About N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide

N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide (PubChem CID 91154402) has the molecular formula C27H44N6O6Si and a molecular weight of 576.77 g/mol. Its IUPAC name is N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide
PubChem CID91154402
Molecular FormulaC27H44N6O6Si
Molecular Weight576.77 g/mol
Exact Mass576.31
IUPAC NameN-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide
SMILESCO[C@H]1C(n2cnc3c(NC(=O)C(C)C)nc(NC(=O)C(C)C)nc32)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]21
InChIInChI=1S/C27H44N6O6Si/c1-14(2)22(34)29-20-17-21(31-25(30-20)32-23(35)15(3)4)33(13-28-17)24-19(36-11)18-16(38-24)12-37-40(39-18,26(5,6)7)27(8,9)10/h13-16,18-19,24H,12H2,1-11H3,(H2,29,30,31,32,34,35)/t16-,18-,19-,24?/m1/s1
InChIKeyGKIHSCUBEWTNHP-CDWWFMOKSA-N
XLogP4.39
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.77
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide with MolForge

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Related Compounds

N-[9-[(6aR,8R,9S)-2,2,4,4-tetra(propan-2-yl)-9-trimethylsilyloxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide
CID 166015859
N-[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 90477183
9-[(4aS,6R,7R,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-amino-1H-purin-6-one
CID 137203032
9-[(6aR,8R,9R,9aR)-9-methoxy-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]-2-(2-methylpropanoyl)-1H-purin-6-one
CID 136880809
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide
CID 140833356
N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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-chloropurin-2-yl]-2-methylpropanamide;(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 157199863
[(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate
CID 70799502
9-[(6aR,8R,9S)-9-methoxy-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]-N-propan-2-ylpurin-6-amine
CID 171422383
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide
CID 102339231
N-[9-[(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833331
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833372
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165901

Frequently Asked Questions

What is the IUPAC name of N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide (CID 91154402) is N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide is CO[C@H]1C(n2cnc3c(NC(=O)C(C)C)nc(NC(=O)C(C)C)nc32)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]21.
What is the InChIKey of N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide?
The InChIKey is GKIHSCUBEWTNHP-CDWWFMOKSA-N. The full InChI is InChI=1S/C27H44N6O6Si/c1-14(2)22(34)29-20-17-21(31-25(30-20)32-23(35)15(3)4)33(13-28-17)24-19(36-11)18-16(38-24)12-37-40(39-18,26(5,6)7)27(8,9)10/h13-16,18-19,24H,12H2,1-11H3,(H2,29,30,31,32,34,35)/t16-,18-,19-,24?/m1/s1.
What are the key properties of N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide?
N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide has a molecular weight of 576.77 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide is sourced from PubChem (CID 91154402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).