[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

C18H21N3O13P2 — CID 123826558

IUPAC[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESCc1ccc2c(Cn3c(=O)ccn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)C4O)c3=O)noc2c1
InChIInChI=1S/C18H21N3O13P2/c1-9-2-3-10-11(19-33-12(10)6-9)7-21-14(22)4-5-20(18(21)25)17-16(24)15(23)13(32-17)8-31-36(29,30)34-35(26,27)28/h2-6,13,15-17,23-24H,7-8H2,1H3,(H,29,30)(H2,26,27,28)/t13-,15?,16?,17-/m1/s1
InChIKeyFCBMIYUDCBTYMF-LHUBUQBQSA-N
MW549.32 g/mol
LogP-0.65
Rot. Bonds8

About [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 123826558) has the molecular formula C18H21N3O13P2 and a molecular weight of 549.32 g/mol. Its IUPAC name is [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID123826558
Molecular FormulaC18H21N3O13P2
Molecular Weight549.32 g/mol
Exact Mass549.05
IUPAC Name[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESCc1ccc2c(Cn3c(=O)ccn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)C4O)c3=O)noc2c1
InChIInChI=1S/C18H21N3O13P2/c1-9-2-3-10-11(19-33-12(10)6-9)7-21-14(22)4-5-20(18(21)25)17-16(24)15(23)13(32-17)8-31-36(29,30)34-35(26,27)28/h2-6,13,15-17,23-24H,7-8H2,1H3,(H,29,30)(H2,26,27,28)/t13-,15?,16?,17-/m1/s1
InChIKeyFCBMIYUDCBTYMF-LHUBUQBQSA-N
XLogP-0.65
TPSA233.01 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-3,4-dihydroxy-5-[3-[(5-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 123661349
sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 153437534
trisodium;[[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;hydride
CID 158337228
[(2R,3S,4R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71515482
[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140855136
[[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 140617307
[(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 153318928
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
CID 154473353
[(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 153183391
[[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 148945727
[[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153318891
[4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate
CID 156867556

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 123826558) is [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is Cc1ccc2c(Cn3c(=O)ccn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)C4O)c3=O)noc2c1.
What is the InChIKey of [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is FCBMIYUDCBTYMF-LHUBUQBQSA-N. The full InChI is InChI=1S/C18H21N3O13P2/c1-9-2-3-10-11(19-33-12(10)6-9)7-21-14(22)4-5-20(18(21)25)17-16(24)15(23)13(32-17)8-31-36(29,30)34-35(26,27)28/h2-6,13,15-17,23-24H,7-8H2,1H3,(H,29,30)(H2,26,27,28)/t13-,15?,16?,17-/m1/s1.
What are the key properties of [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 549.32 g/mol, XLogP of -0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 123826558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).