[(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C18H30N3O13P2- — CID 90659313

IUPAC[(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H]([NH+](C)C)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12-,13+,14+,15+,16-/m0/s1
InChIKeyXPIWJCQKSXFPJI-AUZYSZHDSA-M
MW558.39 g/mol
LogP-3.51
Rot. Bonds9

About [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 90659313) has the molecular formula C18H30N3O13P2- and a molecular weight of 558.39 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
PubChem CID90659313
Molecular FormulaC18H30N3O13P2-
Molecular Weight558.39 g/mol
Exact Mass558.13
IUPAC Name[(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H]([NH+](C)C)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12-,13+,14+,15+,16-/m0/s1
InChIKeyXPIWJCQKSXFPJI-AUZYSZHDSA-M
XLogP-3.51
TPSA226.17 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.39
LogP ≤ 5-3.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate with MolForge

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Related Compounds

[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 86289512
[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl] phosphate
CID 90657344
[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,6S)-4-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate
CID 90657968
[(2R,3S,5R,6R)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 56927803
[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 4582639
[(2R,4R,5S)-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 45479252
[(2R,3R,4S)-3,4-dihydroxy-6,6-dimethyl-5-oxooxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 90658613
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756
[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 45479250
[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 134820496
azanium [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate
CID 11124588

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The IUPAC name of [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 90659313) is [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The canonical SMILES for [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H]([NH+](C)C)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The InChIKey is XPIWJCQKSXFPJI-AUZYSZHDSA-M. The full InChI is InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12-,13+,14+,15+,16-/m0/s1.
What are the key properties of [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
[(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 558.39 g/mol, XLogP of -3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 90659313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).