2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate

C26H43N3O12Si — CID 70956038

IUPAC2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O[Si](C)(C)C(C)(C)C)C2OC(OCCOC(C)=O)OCCOC(C)=O)c(=O)n1
InChIInChI=1S/C26H43N3O12Si/c1-16(31)27-20-9-10-29(24(34)28-20)23-22(21(19(15-30)39-23)41-42(7,8)26(4,5)6)40-25(37-13-11-35-17(2)32)38-14-12-36-18(3)33/h9-10,19,21-23,25,30H,11-15H2,1-8H3,(H,27,28,31,34)/t19-,21?,22?,23-/m1/s1
InChIKeyITEDEEKTFQFLTN-SDXIKQIGSA-N
MW617.73 g/mol
LogP1.31
Rot. Bonds15

About 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate

2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate (PubChem CID 70956038) has the molecular formula C26H43N3O12Si and a molecular weight of 617.73 g/mol. Its IUPAC name is 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
PubChem CID70956038
Molecular FormulaC26H43N3O12Si
Molecular Weight617.73 g/mol
Exact Mass617.26
IUPAC Name2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O[Si](C)(C)C(C)(C)C)C2OC(OCCOC(C)=O)OCCOC(C)=O)c(=O)n1
InChIInChI=1S/C26H43N3O12Si/c1-16(31)27-20-9-10-29(24(34)28-20)23-22(21(19(15-30)39-23)41-42(7,8)26(4,5)6)40-25(37-13-11-35-17(2)32)38-14-12-36-18(3)33/h9-10,19,21-23,25,30H,11-15H2,1-8H3,(H,27,28,31,34)/t19-,21?,22?,23-/m1/s1
InChIKeyITEDEEKTFQFLTN-SDXIKQIGSA-N
XLogP1.31
TPSA182.97 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
CID 70953080
2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
CID 70953113
4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 58763546
N-[1-[(2R,3R,4R,5S)-5-[(S)-amino(dibutylphosphoryl)methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 11767570
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505
4-amino-1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 140810780
[(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 130474501
[(2R,3R,4S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 11175221
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169066976
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169173352
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?
The IUPAC name of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate (CID 70956038) is 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate.
What is the SMILES notation for 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?
The canonical SMILES for 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate is CC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O[Si](C)(C)C(C)(C)C)C2OC(OCCOC(C)=O)OCCOC(C)=O)c(=O)n1.
What is the InChIKey of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?
The InChIKey is ITEDEEKTFQFLTN-SDXIKQIGSA-N. The full InChI is InChI=1S/C26H43N3O12Si/c1-16(31)27-20-9-10-29(24(34)28-20)23-22(21(19(15-30)39-23)41-42(7,8)26(4,5)6)40-25(37-13-11-35-17(2)32)38-14-12-36-18(3)33/h9-10,19,21-23,25,30H,11-15H2,1-8H3,(H,27,28,31,34)/t19-,21?,22?,23-/m1/s1.
What are the key properties of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?
2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate has a molecular weight of 617.73 g/mol, XLogP of 1.31, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate is sourced from PubChem (CID 70956038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).