1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione

C30H54BrN3O8SSi2 — CID 10033027

IUPAC1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCCCCBr)c1=O
InChIInChI=1S/C30H54BrN3O8SSi2/c1-21-18-34(27(36)33(25(21)35)17-15-13-12-14-16-31)26-24(41-45(10,11)29(5,6)7)30(22(32)20-43(37,38)42-30)23(40-26)19-39-44(8,9)28(2,3)4/h18,20,23-24,26H,12-17,19,32H2,1-11H3/t23-,24+,26-,30-/m1/s1
InChIKeyRHSFAYRLZPEESL-AQYJNGKQSA-N
MW752.92 g/mol
LogP5.48
Rot. Bonds12

About 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione

1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione (PubChem CID 10033027) has the molecular formula C30H54BrN3O8SSi2 and a molecular weight of 752.92 g/mol. Its IUPAC name is 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione
PubChem CID10033027
Molecular FormulaC30H54BrN3O8SSi2
Molecular Weight752.92 g/mol
Exact Mass751.24
IUPAC Name1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCCCCBr)c1=O
InChIInChI=1S/C30H54BrN3O8SSi2/c1-21-18-34(27(36)33(25(21)35)17-15-13-12-14-16-31)26-24(41-45(10,11)29(5,6)7)30(22(32)20-43(37,38)42-30)23(40-26)19-39-44(8,9)28(2,3)4/h18,20,23-24,26H,12-17,19,32H2,1-11H3/t23-,24+,26-,30-/m1/s1
InChIKeyRHSFAYRLZPEESL-AQYJNGKQSA-N
XLogP5.48
TPSA141.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione (CID 10033027) is 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCCCCBr)c1=O.
What is the InChIKey of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione?
The InChIKey is RHSFAYRLZPEESL-AQYJNGKQSA-N. The full InChI is InChI=1S/C30H54BrN3O8SSi2/c1-21-18-34(27(36)33(25(21)35)17-15-13-12-14-16-31)26-24(41-45(10,11)29(5,6)7)30(22(32)20-43(37,38)42-30)23(40-26)19-39-44(8,9)28(2,3)4/h18,20,23-24,26H,12-17,19,32H2,1-11H3/t23-,24+,26-,30-/m1/s1.
What are the key properties of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione?
1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione has a molecular weight of 752.92 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10033027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).