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

C23H40N4O7SSi — CID 10697807

IUPAC1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
SMILESCCN(CC)C[C@H]1O[C@@H](n2cc(C)c(=O)n(C)c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N
InChIInChI=1S/C23H40N4O7SSi/c1-10-26(11-2)13-17-23(16(24)14-35(30,31)34-23)18(33-36(8,9)22(4,5)6)20(32-17)27-12-15(3)19(28)25(7)21(27)29/h12,14,17-18,20H,10-11,13,24H2,1-9H3/t17-,18+,20-,23-/m1/s1
InChIKeyZXDXZZCXPNIICD-DNGCBJQESA-N
MW544.75 g/mol
LogP1.38
Rot. Bonds7

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

1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione (PubChem CID 10697807) has the molecular formula C23H40N4O7SSi and a molecular weight of 544.75 g/mol. Its IUPAC name is 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
PubChem CID10697807
Molecular FormulaC23H40N4O7SSi
Molecular Weight544.75 g/mol
Exact Mass544.24
IUPAC Name1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
SMILESCCN(CC)C[C@H]1O[C@@H](n2cc(C)c(=O)n(C)c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N
InChIInChI=1S/C23H40N4O7SSi/c1-10-26(11-2)13-17-23(16(24)14-35(30,31)34-23)18(33-36(8,9)22(4,5)6)20(32-17)27-12-15(3)19(28)25(7)21(27)29/h12,14,17-18,20H,10-11,13,24H2,1-9H3/t17-,18+,20-,23-/m1/s1
InChIKeyZXDXZZCXPNIICD-DNGCBJQESA-N
XLogP1.38
TPSA135.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-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-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione (CID 10697807) is 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione is CCN(CC)C[C@H]1O[C@@H](n2cc(C)c(=O)n(C)c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N.
What is the InChIKey of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
The InChIKey is ZXDXZZCXPNIICD-DNGCBJQESA-N. The full InChI is InChI=1S/C23H40N4O7SSi/c1-10-26(11-2)13-17-23(16(24)14-35(30,31)34-23)18(33-36(8,9)22(4,5)6)20(32-17)27-12-15(3)19(28)25(7)21(27)29/h12,14,17-18,20H,10-11,13,24H2,1-9H3/t17-,18+,20-,23-/m1/s1.
What are the key properties of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione has a molecular weight of 544.75 g/mol, XLogP of 1.38, 7 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-(diethylaminomethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 10697807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).