1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione

C26H48N4O7SSi2 — CID 5279512

IUPAC1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIInChI=1S/C26H48N4O7SSi2/c1-13-29-21(31)17(2)14-30(23(29)32)22-20(37-40(11,12)25(6,7)8)26(18(27)16-38(33,34)28-26)19(36-22)15-35-39(9,10)24(3,4)5/h14,16,19-20,22,28H,13,15,27H2,1-12H3/t19-,20+,22-,26-/m1/s1
InChIKeyCVKWPQZNBOXHNQ-RVNGOIKDSA-N
MW616.93 g/mol
LogP3.12
Rot. Bonds7

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

1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione (PubChem CID 5279512) has the molecular formula C26H48N4O7SSi2 and a molecular weight of 616.93 g/mol. Its IUPAC name is 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione
PubChem CID5279512
Molecular FormulaC26H48N4O7SSi2
Molecular Weight616.93 g/mol
Exact Mass616.28
IUPAC Name1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIInChI=1S/C26H48N4O7SSi2/c1-13-29-21(31)17(2)14-30(23(29)32)22-20(37-40(11,12)25(6,7)8)26(18(27)16-38(33,34)28-26)19(36-22)15-35-39(9,10)24(3,4)5/h14,16,19-20,22,28H,13,15,27H2,1-12H3/t19-,20+,22-,26-/m1/s1
InChIKeyCVKWPQZNBOXHNQ-RVNGOIKDSA-N
XLogP3.12
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.93
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione (CID 5279512) is 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione is CCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O.
What is the InChIKey of 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione?
The InChIKey is CVKWPQZNBOXHNQ-RVNGOIKDSA-N. The full InChI is InChI=1S/C26H48N4O7SSi2/c1-13-29-21(31)17(2)14-30(23(29)32)22-20(37-40(11,12)25(6,7)8)26(18(27)16-38(33,34)28-26)19(36-22)15-35-39(9,10)24(3,4)5/h14,16,19-20,22,28H,13,15,27H2,1-12H3/t19-,20+,22-,26-/m1/s1.
What are the key properties of 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione?
1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione has a molecular weight of 616.93 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3-ethyl-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 5279512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).