[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate

C25H28I2N6O8 — CID 102527654

IUPAC[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCC(=O)O[C@H]1C[C@H](On2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C25H28I2N6O8/c1-2-32(8-6-28-24(37)18-11-29-17-9-14(26)3-4-16(17)30-18)7-5-21(35)39-19-10-22(40-20(19)13-34)41-33-12-15(27)23(36)31-25(33)38/h3-4,9,11-12,19-20,22,34H,2,5-8,10,13H2,1H3,(H,28,37)(H,31,36,38)/t19-,20+,22-/m0/s1
InChIKeyIRCROGPJDDFBEZ-VWPQPMDRSA-N
MW794.34 g/mol
LogP0.28
Rot. Bonds12

About [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate

[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate (PubChem CID 102527654) has the molecular formula C25H28I2N6O8 and a molecular weight of 794.34 g/mol. Its IUPAC name is [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate.

Molecular Properties

Compound Name[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate
PubChem CID102527654
Molecular FormulaC25H28I2N6O8
Molecular Weight794.34 g/mol
Exact Mass794.01
IUPAC Name[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCC(=O)O[C@H]1C[C@H](On2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C25H28I2N6O8/c1-2-32(8-6-28-24(37)18-11-29-17-9-14(26)3-4-16(17)30-18)7-5-21(35)39-19-10-22(40-20(19)13-34)41-33-12-15(27)23(36)31-25(33)38/h3-4,9,11-12,19-20,22,34H,2,5-8,10,13H2,1H3,(H,28,37)(H,31,36,38)/t19-,20+,22-/m0/s1
InChIKeyIRCROGPJDDFBEZ-VWPQPMDRSA-N
XLogP0.28
TPSA177.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.34
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate?
The IUPAC name of [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate (CID 102527654) is [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate.
What is the SMILES notation for [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate?
The canonical SMILES for [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate is CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCC(=O)O[C@H]1C[C@H](On2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate?
The InChIKey is IRCROGPJDDFBEZ-VWPQPMDRSA-N. The full InChI is InChI=1S/C25H28I2N6O8/c1-2-32(8-6-28-24(37)18-11-29-17-9-14(26)3-4-16(17)30-18)7-5-21(35)39-19-10-22(40-20(19)13-34)41-33-12-15(27)23(36)31-25(33)38/h3-4,9,11-12,19-20,22,34H,2,5-8,10,13H2,1H3,(H,28,37)(H,31,36,38)/t19-,20+,22-/m0/s1.
What are the key properties of [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate?
[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate has a molecular weight of 794.34 g/mol, XLogP of 0.28, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate is sourced from PubChem (CID 102527654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).