2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione

C21H17N3O7 — CID 91144348

IUPAC2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H17N3O7/c25-9-15-14(26)7-16(31-15)23-8-13(18(27)22-21(23)30)24-19(28)11-5-1-3-10-4-2-6-12(17(10)11)20(24)29/h1-6,8,14-16,25-26H,7,9H2,(H,22,27,30)/t14-,15+,16+/m0/s1
InChIKeyPTCBZSQKWLCZPC-ARFHVFGLSA-N
MW423.38 g/mol
LogP0.13
Rot. Bonds3

About 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione

2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 91144348) has the molecular formula C21H17N3O7 and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID91144348
Molecular FormulaC21H17N3O7
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H17N3O7/c25-9-15-14(26)7-16(31-15)23-8-13(18(27)22-21(23)30)24-19(28)11-5-1-3-10-4-2-6-12(17(10)11)20(24)29/h1-6,8,14-16,25-26H,7,9H2,(H,22,27,30)/t14-,15+,16+/m0/s1
InChIKeyPTCBZSQKWLCZPC-ARFHVFGLSA-N
XLogP0.13
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione
CID 89241147
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylethenyl)pyrimidine-2,4-dione
CID 11782475
5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 57268431
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
CID 91248561
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylamino)pyrimidine-2,4-dione
CID 22253316
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iodophenyl)pyrimidine-2,4-dione
CID 10670271
5-(9,10-dioxoanthracen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25228276

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione (CID 91144348) is 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is PTCBZSQKWLCZPC-ARFHVFGLSA-N. The full InChI is InChI=1S/C21H17N3O7/c25-9-15-14(26)7-16(31-15)23-8-13(18(27)22-21(23)30)24-19(28)11-5-1-3-10-4-2-6-12(17(10)11)20(24)29/h1-6,8,14-16,25-26H,7,9H2,(H,22,27,30)/t14-,15+,16+/m0/s1.
What are the key properties of 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione?
2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 423.38 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 91144348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).