disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate

C14H16BrN2Na2O10P — CID 88742553

IUPACdisodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate
SMILESCCOC(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C14H18BrN2O10P.2Na/c1-2-24-14(20)25-7-10-9(27-28(21,22)23)5-11(26-10)17-6-8(3-4-15)12(18)16-13(17)19;;/h3-4,6,9-11H,2,5,7H2,1H3,(H,16,18,19)(H2,21,22,23);;/q;2*+1/p-2/b4-3+;;/t9-,10+,11+;;/m0../s1
InChIKeyWIQQFABLRGPGNE-JICQELAASA-L
MW529.14 g/mol
LogP-6.42
Rot. Bonds7

About disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate

disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate (PubChem CID 88742553) has the molecular formula C14H16BrN2Na2O10P and a molecular weight of 529.14 g/mol. Its IUPAC name is disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate
PubChem CID88742553
Molecular FormulaC14H16BrN2Na2O10P
Molecular Weight529.14 g/mol
Exact Mass527.95
IUPAC Namedisodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate
SMILESCCOC(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C14H18BrN2O10P.2Na/c1-2-24-14(20)25-7-10-9(27-28(21,22)23)5-11(26-10)17-6-8(3-4-15)12(18)16-13(17)19;;/h3-4,6,9-11H,2,5,7H2,1H3,(H,16,18,19)(H2,21,22,23);;/q;2*+1/p-2/b4-3+;;/t9-,10+,11+;;/m0../s1
InChIKeyWIQQFABLRGPGNE-JICQELAASA-L
XLogP-6.42
TPSA172.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.14
LogP ≤ 5-6.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxolan-2-yl]methyl ethyl carbonate
CID 87478263
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate
CID 173431508
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 173430672
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 6320071
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(ethoxymethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 88725861
benzyl [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
CID 173430802
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 87477038
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(E)-2-bromoethenyl]-1-[4-fluoro-5-(fluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24963746
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(2-chloro-1-ethoxyethoxy)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 88726970

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate?
The IUPAC name of disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate (CID 88742553) is disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate.
What is the SMILES notation for disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate?
The canonical SMILES for disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate is CCOC(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate?
The InChIKey is WIQQFABLRGPGNE-JICQELAASA-L. The full InChI is InChI=1S/C14H18BrN2O10P.2Na/c1-2-24-14(20)25-7-10-9(27-28(21,22)23)5-11(26-10)17-6-8(3-4-15)12(18)16-13(17)19;;/h3-4,6,9-11H,2,5,7H2,1H3,(H,16,18,19)(H2,21,22,23);;/q;2*+1/p-2/b4-3+;;/t9-,10+,11+;;/m0../s1.
What are the key properties of disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate?
disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate has a molecular weight of 529.14 g/mol, XLogP of -6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate is sourced from PubChem (CID 88742553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).