[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H20N3O15P3 — CID 122629096

IUPAC[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCNCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H20N3O15P3/c1-12-2-5-3-14(11(18)13-9(5)17)10-8(16)7(15)6(27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6-8,10,12,15-16H,2,4H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t6-,7+,8?,10-/m1/s1
InChIKeyKWBVTUMGDGCMLG-KIUGWDQWSA-N
MW527.21 g/mol
LogP-2.78
Rot. Bonds10

About [[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122629096) has the molecular formula C11H20N3O15P3 and a molecular weight of 527.21 g/mol. Its IUPAC name is [[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID122629096
Molecular FormulaC11H20N3O15P3
Molecular Weight527.21 g/mol
Exact Mass527.01
IUPAC Name[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCNCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H20N3O15P3/c1-12-2-5-3-14(11(18)13-9(5)17)10-8(16)7(15)6(27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6-8,10,12,15-16H,2,4H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t6-,7+,8?,10-/m1/s1
InChIKeyKWBVTUMGDGCMLG-KIUGWDQWSA-N
XLogP-2.78
TPSA276.40 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500527.21
LogP ≤ 5-2.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 90230869
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 45104419
[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 13138285
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543245
[[5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23448712
[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379800
[5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71438676
[(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10575974
2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid
CID 175325848
[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90230849
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 20596475

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122629096) is [[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CNCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)[nH]c1=O.
What is the InChIKey of [[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KWBVTUMGDGCMLG-KIUGWDQWSA-N. The full InChI is InChI=1S/C11H20N3O15P3/c1-12-2-5-3-14(11(18)13-9(5)17)10-8(16)7(15)6(27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6-8,10,12,15-16H,2,4H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t6-,7+,8?,10-/m1/s1.
What are the key properties of [[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 527.21 g/mol, XLogP of -2.78, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122629096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).