9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine

C18H27ClN4O3Si — CID 140822398

IUPAC9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)C[C@@H]2O1
InChIInChI=1S/C18H27ClN4O3Si/c1-17(2,3)27(18(4,5)6)24-8-12-11(26-27)7-13(25-12)23-10-22-14-15(19)20-9-21-16(14)23/h9-13H,7-8H2,1-6H3/t11-,12+,13+/m0/s1
InChIKeyHATKCNQNQKGXLO-YNEHKIRRSA-N
MW410.98 g/mol
LogP4.22
Rot. Bonds1

About 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine

9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine (PubChem CID 140822398) has the molecular formula C18H27ClN4O3Si and a molecular weight of 410.98 g/mol. Its IUPAC name is 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine.

Molecular Properties

Compound Name9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine
PubChem CID140822398
Molecular FormulaC18H27ClN4O3Si
Molecular Weight410.98 g/mol
Exact Mass410.15
IUPAC Name9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)C[C@@H]2O1
InChIInChI=1S/C18H27ClN4O3Si/c1-17(2,3)27(18(4,5)6)24-8-12-11(26-27)7-13(25-12)23-10-22-14-15(19)20-9-21-16(14)23/h9-13H,7-8H2,1-6H3/t11-,12+,13+/m0/s1
InChIKeyHATKCNQNQKGXLO-YNEHKIRRSA-N
XLogP4.22
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.98
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine with MolForge

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Related Compounds

(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
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
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
[1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 123177221
9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine
CID 10875739
9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine
CID 140503398
6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
CID 150598800
6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine
CID 89338423
(6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 15051907
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine?
The IUPAC name of 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine (CID 140822398) is 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine.
What is the SMILES notation for 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine?
The canonical SMILES for 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)C[C@@H]2O1.
What is the InChIKey of 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine?
The InChIKey is HATKCNQNQKGXLO-YNEHKIRRSA-N. The full InChI is InChI=1S/C18H27ClN4O3Si/c1-17(2,3)27(18(4,5)6)24-8-12-11(26-27)7-13(25-12)23-10-22-14-15(19)20-9-21-16(14)23/h9-13H,7-8H2,1-6H3/t11-,12+,13+/m0/s1.
What are the key properties of 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine?
9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine has a molecular weight of 410.98 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-chloropurine is sourced from PubChem (CID 140822398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).