1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione

C16H16IN2O8P — CID 71458290

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP3(=O)OCc4ccccc4O3)O2)cc1[125I]
InChIInChI=1S/C16H16IN2O8P/c17-10-6-19(16(22)18-15(10)21)14-5-11(20)13(26-14)8-25-28(23)24-7-9-3-1-2-4-12(9)27-28/h1-4,6,11,13-14,20H,5,7-8H2,(H,18,21,22)/t11-,13+,14+,28?/m0/s1/i17-2
InChIKeyJACXXNKFZHKOCV-STSZOZEZSA-N
MW520.19 g/mol
LogP1.52
Rot. Bonds4

About 1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione (PubChem CID 71458290) has the molecular formula C16H16IN2O8P and a molecular weight of 520.19 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
PubChem CID71458290
Molecular FormulaC16H16IN2O8P
Molecular Weight520.19 g/mol
Exact Mass519.97
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP3(=O)OCc4ccccc4O3)O2)cc1[125I]
InChIInChI=1S/C16H16IN2O8P/c17-10-6-19(16(22)18-15(10)21)14-5-11(20)13(26-14)8-25-28(23)24-7-9-3-1-2-4-12(9)27-28/h1-4,6,11,13-14,20H,5,7-8H2,(H,18,21,22)/t11-,13+,14+,28?/m0/s1/i17-2
InChIKeyJACXXNKFZHKOCV-STSZOZEZSA-N
XLogP1.52
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.19
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione (CID 71458290) is 1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP3(=O)OCc4ccccc4O3)O2)cc1[125I].
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?
The InChIKey is JACXXNKFZHKOCV-STSZOZEZSA-N. The full InChI is InChI=1S/C16H16IN2O8P/c17-10-6-19(16(22)18-15(10)21)14-5-11(20)13(26-14)8-25-28(23)24-7-9-3-1-2-4-12(9)27-28/h1-4,6,11,13-14,20H,5,7-8H2,(H,18,21,22)/t11-,13+,14+,28?/m0/s1/i17-2.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione has a molecular weight of 520.19 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione is sourced from PubChem (CID 71458290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).