1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione

C25H43N3O10SSi2 — CID 137324797

IUPAC1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H]([C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O3)C3(OS(=O)(=O)C=C3N)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C25H43N3O10SSi2/c1-13(2)40(14(3)4)34-11-18(36-41(38-40,15(5)6)16(7)8)21-25(19(26)12-39(32,33)37-25)20(29)23(35-21)28-10-17(9)22(30)27-24(28)31/h10,12-16,18,20-21,23,29H,11,26H2,1-9H3,(H,27,30,31)/t18-,20?,21-,23-,25?/m1/s1
InChIKeyMPDAVIVWVLYBME-JOXMJKLPSA-N
MW633.87 g/mol
LogP1.96
Rot. Bonds6

About 1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione

1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 137324797) has the molecular formula C25H43N3O10SSi2 and a molecular weight of 633.87 g/mol. Its IUPAC name is 1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
PubChem CID137324797
Molecular FormulaC25H43N3O10SSi2
Molecular Weight633.87 g/mol
Exact Mass633.22
IUPAC Name1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H]([C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O3)C3(OS(=O)(=O)C=C3N)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C25H43N3O10SSi2/c1-13(2)40(14(3)4)34-11-18(36-41(38-40,15(5)6)16(7)8)21-25(19(26)12-39(32,33)37-25)20(29)23(35-21)28-10-17(9)22(30)27-24(28)31/h10,12-16,18,20-21,23,29H,11,26H2,1-9H3,(H,27,30,31)/t18-,20?,21-,23-,25?/m1/s1
InChIKeyMPDAVIVWVLYBME-JOXMJKLPSA-N
XLogP1.96
TPSA181.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.87
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione (CID 137324797) is 1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H]([C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O3)C3(OS(=O)(=O)C=C3N)C2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MPDAVIVWVLYBME-JOXMJKLPSA-N. The full InChI is InChI=1S/C25H43N3O10SSi2/c1-13(2)40(14(3)4)34-11-18(36-41(38-40,15(5)6)16(7)8)21-25(19(26)12-39(32,33)37-25)20(29)23(35-21)28-10-17(9)22(30)27-24(28)31/h10,12-16,18,20-21,23,29H,11,26H2,1-9H3,(H,27,30,31)/t18-,20?,21-,23-,25?/m1/s1.
What are the key properties of 1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 633.87 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 137324797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).