[[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C23H36ClFN3O10P — CID 146303607

IUPAC[[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(/C=C/[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O)OCOC(O)C(C)(C)C
InChIInChI=1S/C23H36ClFN3O10P/c1-21(2,3)18(30)34-12-36-39(33,37-13-35-19(31)22(4,5)6)10-8-23(11-24)16(29)15(25)17(38-23)28-9-7-14(26)27-20(28)32/h7-10,15-18,29-30H,11-13H2,1-6H3,(H2,26,27,32)/b10-8+/t15-,16+,17-,18?,23+,39?/m1/s1
InChIKeyHNIGQQJDWFBLPF-DDXVDOOPSA-N
MW599.98 g/mol
LogP2.66
Rot. Bonds11

About [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 146303607) has the molecular formula C23H36ClFN3O10P and a molecular weight of 599.98 g/mol. Its IUPAC name is [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID146303607
Molecular FormulaC23H36ClFN3O10P
Molecular Weight599.98 g/mol
Exact Mass599.18
IUPAC Name[[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(/C=C/[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O)OCOC(O)C(C)(C)C
InChIInChI=1S/C23H36ClFN3O10P/c1-21(2,3)18(30)34-12-36-39(33,37-13-35-19(31)22(4,5)6)10-8-23(11-24)16(29)15(25)17(38-23)28-9-7-14(26)27-20(28)32/h7-10,15-18,29-30H,11-13H2,1-6H3,(H2,26,27,32)/b10-8+/t15-,16+,17-,18?,23+,39?/m1/s1
InChIKeyHNIGQQJDWFBLPF-DDXVDOOPSA-N
XLogP2.66
TPSA181.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.98
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 123862028
4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123491370
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal
CID 123364261
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71622237
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 121430262
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 178041249
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 162594800
1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 155070121
[2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 123516656
1-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]propan-2-yl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 118489690

Frequently Asked Questions

What is the IUPAC name of [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 146303607) is [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(/C=C/[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O)OCOC(O)C(C)(C)C.
What is the InChIKey of [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is HNIGQQJDWFBLPF-DDXVDOOPSA-N. The full InChI is InChI=1S/C23H36ClFN3O10P/c1-21(2,3)18(30)34-12-36-39(33,37-13-35-19(31)22(4,5)6)10-8-23(11-24)16(29)15(25)17(38-23)28-9-7-14(26)27-20(28)32/h7-10,15-18,29-30H,11-13H2,1-6H3,(H2,26,27,32)/b10-8+/t15-,16+,17-,18?,23+,39?/m1/s1.
What are the key properties of [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 599.98 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146303607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).