[[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C12H16N2O18P3-3 — CID 159886979

IUPAC[[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESCOC(=O)COc1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N2O18P3/c1-27-7(15)4-28-5-2-14(12(19)13-10(5)18)11-9(17)8(16)6(30-11)3-29-34(23,24)32-35(25,26)31-33(20,21)22/h2,6,8-9,11,16-17H,3-4H2,1H3,(H,23,24)(H,25,26)(H,13,18,19)(H2,20,21,22)/p-3/t6-,8?,9+,11-/m1/s1
InChIKeyNUGKBICKRGWIER-DZNMIZDJSA-K
MW569.18 g/mol
LogP-4.85
Rot. Bonds11

About [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 159886979) has the molecular formula C12H16N2O18P3-3 and a molecular weight of 569.18 g/mol. Its IUPAC name is [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID159886979
Molecular FormulaC12H16N2O18P3-3
Molecular Weight569.18 g/mol
Exact Mass568.96
IUPAC Name[[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESCOC(=O)COc1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N2O18P3/c1-27-7(15)4-28-5-2-14(12(19)13-10(5)18)11-9(17)8(16)6(30-11)3-29-34(23,24)32-35(25,26)31-33(20,21)22/h2,6,8-9,11,16-17H,3-4H2,1H3,(H,23,24)(H,25,26)(H,13,18,19)(H2,20,21,22)/p-3/t6-,8?,9+,11-/m1/s1
InChIKeyNUGKBICKRGWIER-DZNMIZDJSA-K
XLogP-4.85
TPSA308.39 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.18
LogP ≤ 5-4.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate with MolForge

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Related Compounds

tetralithium;[[[3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323127
trisodium;[[[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 71312144
tetralithium;[[[3,4-dihydroxy-5-(5-methoxycarbonyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323135
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
trisodium;[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 165412629
[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 135873450
methyl 2-[1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyethaneperoxoate;methyl 2-[1-[(2R,4R,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyethaneperoxoate;methyl 2-[1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyethaneperoxoate;methyl 2-[1-[(2R,4R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyethaneperoxoate
CID 159135998
tetrasodium;[[[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171042849
CID 71474797
CID 71474797
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] methyl phosphate
CID 25202179
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845

Frequently Asked Questions

What is the IUPAC name of [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 159886979) is [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is COC(=O)COc1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is NUGKBICKRGWIER-DZNMIZDJSA-K. The full InChI is InChI=1S/C12H19N2O18P3/c1-27-7(15)4-28-5-2-14(12(19)13-10(5)18)11-9(17)8(16)6(30-11)3-29-34(23,24)32-35(25,26)31-33(20,21)22/h2,6,8-9,11,16-17H,3-4H2,1H3,(H,23,24)(H,25,26)(H,13,18,19)(H2,20,21,22)/p-3/t6-,8?,9+,11-/m1/s1.
What are the key properties of [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
[[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 569.18 g/mol, XLogP of -4.85, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 159886979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).