[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

C20H28IN3O9 — CID 54201276

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCOC(C)(C)CCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1I
InChIInChI=1S/C20H28IN3O9/c1-10-14(32-11(2)25)15(33-12(3)26)17(31-10)24-9-13(21)16(22-18(24)27)23-19(28)30-8-7-20(4,5)29-6/h9-10,14-15,17H,7-8H2,1-6H3,(H,22,23,27,28)/t10-,14-,15-,17-/m1/s1
InChIKeyPPKTVDODTOMTBE-GWBBYGMBSA-N
MW581.36 g/mol
LogP1.99
Rot. Bonds8

About [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 54201276) has the molecular formula C20H28IN3O9 and a molecular weight of 581.36 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID54201276
Molecular FormulaC20H28IN3O9
Molecular Weight581.36 g/mol
Exact Mass581.09
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCOC(C)(C)CCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1I
InChIInChI=1S/C20H28IN3O9/c1-10-14(32-11(2)25)15(33-12(3)26)17(31-10)24-9-13(21)16(22-18(24)27)23-19(28)30-8-7-20(4,5)29-6/h9-10,14-15,17H,7-8H2,1-6H3,(H,22,23,27,28)/t10-,14-,15-,17-/m1/s1
InChIKeyPPKTVDODTOMTBE-GWBBYGMBSA-N
XLogP1.99
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54231499
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70022242
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54235951
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 71315870
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
CID 54119060
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58538505
[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
CID 57182099
[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 58434493
[(2R,3R,4R,5R)-4-but-3-enoyloxy-5-[5-fluoro-2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] but-3-enoate
CID 67421367

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (CID 54201276) is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is COC(C)(C)CCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1I.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is PPKTVDODTOMTBE-GWBBYGMBSA-N. The full InChI is InChI=1S/C20H28IN3O9/c1-10-14(32-11(2)25)15(33-12(3)26)17(31-10)24-9-13(21)16(22-18(24)27)23-19(28)30-8-7-20(4,5)29-6/h9-10,14-15,17H,7-8H2,1-6H3,(H,22,23,27,28)/t10-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 581.36 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 54201276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).