2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione

C18H17N3O8 — CID 57121547

IUPAC2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione
SMILESCc1cn([C@H]2O[C@@H](CON3C(=O)c4ccccc4C3=O)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H17N3O8/c1-8-6-20(18(27)19-14(8)24)17-13(23)12(22)11(29-17)7-28-21-15(25)9-4-2-3-5-10(9)16(21)26/h2-6,11-13,17,22-23H,7H2,1H3,(H,19,24,27)/t11-,12?,13?,17-/m0/s1
InChIKeyXKEAPZRAHKLWCV-BNTHPBMZSA-N
MW403.35 g/mol
LogP-1.31
Rot. Bonds4

About 2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione

2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione (PubChem CID 57121547) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione
PubChem CID57121547
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione
SMILESCc1cn([C@H]2O[C@@H](CON3C(=O)c4ccccc4C3=O)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H17N3O8/c1-8-6-20(18(27)19-14(8)24)17-13(23)12(22)11(29-17)7-28-21-15(25)9-4-2-3-5-10(9)16(21)26/h2-6,11-13,17,22-23H,7H2,1H3,(H,19,24,27)/t11-,12?,13?,17-/m0/s1
InChIKeyXKEAPZRAHKLWCV-BNTHPBMZSA-N
XLogP-1.31
TPSA151.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14352037
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione
CID 177280083
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69251849
1-[3-fluoro-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14752959
[(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate
CID 70152107

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione (CID 57121547) is 2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione is Cc1cn([C@H]2O[C@@H](CON3C(=O)c4ccccc4C3=O)C(O)C2O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione?
The InChIKey is XKEAPZRAHKLWCV-BNTHPBMZSA-N. The full InChI is InChI=1S/C18H17N3O8/c1-8-6-20(18(27)19-14(8)24)17-13(23)12(22)11(29-17)7-28-21-15(25)9-4-2-3-5-10(9)16(21)26/h2-6,11-13,17,22-23H,7H2,1H3,(H,19,24,27)/t11-,12?,13?,17-/m0/s1.
What are the key properties of 2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione?
2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione has a molecular weight of 403.35 g/mol, XLogP of -1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 57121547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).