1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione

C29H46N6O5Si2 — CID 102194009

IUPAC1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(Cn3cc(-c4cccnc4)nn3)c(=O)[nH]c2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H46N6O5Si2/c1-28(2,3)41(7,8)38-19-24-23(40-42(9,10)29(4,5)6)14-25(39-24)35-17-21(26(36)31-27(35)37)16-34-18-22(32-33-34)20-12-11-13-30-15-20/h11-13,15,17-18,23-25H,14,16,19H2,1-10H3,(H,31,36,37)/t23-,24+,25+/m0/s1
InChIKeyZLLLSMZEPJJFER-ISJGIBHGSA-N
MW614.90 g/mol
LogP4.94
Rot. Bonds9

About 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione (PubChem CID 102194009) has the molecular formula C29H46N6O5Si2 and a molecular weight of 614.90 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione
PubChem CID102194009
Molecular FormulaC29H46N6O5Si2
Molecular Weight614.90 g/mol
Exact Mass614.31
IUPAC Name1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(Cn3cc(-c4cccnc4)nn3)c(=O)[nH]c2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H46N6O5Si2/c1-28(2,3)41(7,8)38-19-24-23(40-42(9,10)29(4,5)6)14-25(39-24)35-17-21(26(36)31-27(35)37)16-34-18-22(32-33-34)20-12-11-13-30-15-20/h11-13,15,17-18,23-25H,14,16,19H2,1-10H3,(H,31,36,37)/t23-,24+,25+/m0/s1
InChIKeyZLLLSMZEPJJFER-ISJGIBHGSA-N
XLogP4.94
TPSA126.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.90
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione (CID 102194009) is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(Cn3cc(-c4cccnc4)nn3)c(=O)[nH]c2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is ZLLLSMZEPJJFER-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H46N6O5Si2/c1-28(2,3)41(7,8)38-19-24-23(40-42(9,10)29(4,5)6)14-25(39-24)35-17-21(26(36)31-27(35)37)16-34-18-22(32-33-34)20-12-11-13-30-15-20/h11-13,15,17-18,23-25H,14,16,19H2,1-10H3,(H,31,36,37)/t23-,24+,25+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 614.90 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 102194009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).