1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione

C26H36N2O7Si — CID 100945997

IUPAC1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione
SMILESCOc1ccc(COCn2c(=O)ccn([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C#CCO)O3)c2=O)cc1
InChIInChI=1S/C26H36N2O7Si/c1-26(2,3)36(5,6)35-22-16-24(34-21(22)8-7-15-29)27-14-13-23(30)28(25(27)31)18-33-17-19-9-11-20(32-4)12-10-19/h9-14,21-22,24,29H,15-18H2,1-6H3/t21-,22+,24-/m1/s1
InChIKeySFUNGKRBOROGMP-AOHZBQACSA-N
MW516.67 g/mol
LogP2.87
Rot. Bonds8

About 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione (PubChem CID 100945997) has the molecular formula C26H36N2O7Si and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione
PubChem CID100945997
Molecular FormulaC26H36N2O7Si
Molecular Weight516.67 g/mol
Exact Mass516.23
IUPAC Name1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione
SMILESCOc1ccc(COCn2c(=O)ccn([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C#CCO)O3)c2=O)cc1
InChIInChI=1S/C26H36N2O7Si/c1-26(2,3)36(5,6)35-22-16-24(34-21(22)8-7-15-29)27-14-13-23(30)28(25(27)31)18-33-17-19-9-11-20(32-4)12-10-19/h9-14,21-22,24,29H,15-18H2,1-6H3/t21-,22+,24-/m1/s1
InChIKeySFUNGKRBOROGMP-AOHZBQACSA-N
XLogP2.87
TPSA101.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione (CID 100945997) is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione is COc1ccc(COCn2c(=O)ccn([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C#CCO)O3)c2=O)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione?
The InChIKey is SFUNGKRBOROGMP-AOHZBQACSA-N. The full InChI is InChI=1S/C26H36N2O7Si/c1-26(2,3)36(5,6)35-22-16-24(34-21(22)8-7-15-29)27-14-13-23(30)28(25(27)31)18-33-17-19-9-11-20(32-4)12-10-19/h9-14,21-22,24,29H,15-18H2,1-6H3/t21-,22+,24-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione has a molecular weight of 516.67 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 100945997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).