1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C20H32N2O5Si — CID 155936915

IUPAC1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)OC1C(C23CC(C2)C3)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C20H32N2O5Si/c1-19(2,3)28(4,5)27-16-13(11-23)26-17(15(16)20-8-12(9-20)10-20)22-7-6-14(24)21-18(22)25/h6-7,12-13,15-17,23H,8-11H2,1-5H3,(H,21,24,25)/t12?,13-,15?,16?,17-,20?/m1/s1
InChIKeyNDJFKRYRMGFGKR-VVMKMCPUSA-N
MW408.57 g/mol
LogP2.23
Rot. Bonds5

About 1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 155936915) has the molecular formula C20H32N2O5Si and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID155936915
Molecular FormulaC20H32N2O5Si
Molecular Weight408.57 g/mol
Exact Mass408.21
IUPAC Name1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)OC1C(C23CC(C2)C3)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C20H32N2O5Si/c1-19(2,3)28(4,5)27-16-13(11-23)26-17(15(16)20-8-12(9-20)10-20)22-7-6-14(24)21-18(22)25/h6-7,12-13,15-17,23H,8-11H2,1-5H3,(H,21,24,25)/t12?,13-,15?,16?,17-,20?/m1/s1
InChIKeyNDJFKRYRMGFGKR-VVMKMCPUSA-N
XLogP2.23
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 157163438
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxolan-2-yl]pyrimidine-2,4-dione
CID 57337248
2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]acetic acid
CID 10525035
1-[(2R,3R,4R,5R)-5-(aminomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 10719208
1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane
CID 159009443
1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
CID 58227020
1-[(2R,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174010647
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 101203363
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyimino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10571270

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 155936915) is 1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)OC1C(C23CC(C2)C3)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NDJFKRYRMGFGKR-VVMKMCPUSA-N. The full InChI is InChI=1S/C20H32N2O5Si/c1-19(2,3)28(4,5)27-16-13(11-23)26-17(15(16)20-8-12(9-20)10-20)22-7-6-14(24)21-18(22)25/h6-7,12-13,15-17,23H,8-11H2,1-5H3,(H,21,24,25)/t12?,13-,15?,16?,17-,20?/m1/s1.
What are the key properties of 1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 408.57 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 155936915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).