hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium

C9H12IN2O12P3+2 — CID 57349470

IUPAChydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P+](=O)OP(=O)(O)O[P+](=O)O)O2)cc1I
InChIInChI=1S/C9H10IN2O12P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(22-7)3-21-26(18)24-27(19,20)23-25(16)17/h2,5-7,13H,1,3H2,(H-2,11,14,15,16,17,19,20)/p+2/t5-,6+,7+/m0/s1
InChIKeyVVACCVZIQQHDHX-RRKCRQDMSA-P
MW560.02 g/mol
LogP0.25
Rot. Bonds8

About hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium

hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium (PubChem CID 57349470) has the molecular formula C9H12IN2O12P3+2 and a molecular weight of 560.02 g/mol. Its IUPAC name is hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
PubChem CID57349470
Molecular FormulaC9H12IN2O12P3+2
Molecular Weight560.02 g/mol
Exact Mass559.86
IUPAC Namehydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P+](=O)OP(=O)(O)O[P+](=O)O)O2)cc1I
InChIInChI=1S/C9H10IN2O12P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(22-7)3-21-26(18)24-27(19,20)23-25(16)17/h2,5-7,13H,1,3H2,(H-2,11,14,15,16,17,19,20)/p+2/t5-,6+,7+/m0/s1
InChIKeyVVACCVZIQQHDHX-RRKCRQDMSA-P
XLogP0.25
TPSA203.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.02
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium with MolForge

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Related Compounds

[5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 71333532
[(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57347255
1-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 67785008
[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 23276080
actinium;1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 59082571
1-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 118403474
1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3007133
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14409067
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478

Frequently Asked Questions

What is the IUPAC name of hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?
The IUPAC name of hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium (CID 57349470) is hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium.
What is the SMILES notation for hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?
The canonical SMILES for hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P+](=O)OP(=O)(O)O[P+](=O)O)O2)cc1I.
What is the InChIKey of hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?
The InChIKey is VVACCVZIQQHDHX-RRKCRQDMSA-P. The full InChI is InChI=1S/C9H10IN2O12P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(22-7)3-21-26(18)24-27(19,20)23-25(16)17/h2,5-7,13H,1,3H2,(H-2,11,14,15,16,17,19,20)/p+2/t5-,6+,7+/m0/s1.
What are the key properties of hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?
hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium has a molecular weight of 560.02 g/mol, XLogP of 0.25, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 57349470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).