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

C25H28I2N6O8 — CID 71813196

IUPAC2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C25H28I2N6O8/c1-2-32(6-5-28-23(36)18-11-29-17-9-14(26)3-4-16(17)30-18)7-8-39-25(38)41-19-10-21(40-20(19)13-34)33-12-15(27)22(35)31-24(33)37/h3-4,9,11-12,19-21,34H,2,5-8,10,13H2,1H3,(H,28,36)(H,31,35,37)/t19-,20+,21+/m0/s1
InChIKeyHUCAVZDSDBPCKC-PWRODBHTSA-N
MW794.34 g/mol
LogP1.24
Rot. Bonds11

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

2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (PubChem CID 71813196) has the molecular formula C25H28I2N6O8 and a molecular weight of 794.34 g/mol. Its IUPAC name is 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.

Molecular Properties

Compound Name2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
PubChem CID71813196
Molecular FormulaC25H28I2N6O8
Molecular Weight794.34 g/mol
Exact Mass794.01
IUPAC Name2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C25H28I2N6O8/c1-2-32(6-5-28-23(36)18-11-29-17-9-14(26)3-4-16(17)30-18)7-8-39-25(38)41-19-10-21(40-20(19)13-34)33-12-15(27)22(35)31-24(33)37/h3-4,9,11-12,19-21,34H,2,5-8,10,13H2,1H3,(H,28,36)(H,31,35,37)/t19-,20+,21+/m0/s1
InChIKeyHUCAVZDSDBPCKC-PWRODBHTSA-N
XLogP1.24
TPSA177.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.34
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?
The IUPAC name of 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (CID 71813196) is 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.
What is the SMILES notation for 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?
The canonical SMILES for 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?
The InChIKey is HUCAVZDSDBPCKC-PWRODBHTSA-N. The full InChI is InChI=1S/C25H28I2N6O8/c1-2-32(6-5-28-23(36)18-11-29-17-9-14(26)3-4-16(17)30-18)7-8-39-25(38)41-19-10-21(40-20(19)13-34)33-12-15(27)22(35)31-24(33)37/h3-4,9,11-12,19-21,34H,2,5-8,10,13H2,1H3,(H,28,36)(H,31,35,37)/t19-,20+,21+/m0/s1.
What are the key properties of 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?
2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate has a molecular weight of 794.34 g/mol, XLogP of 1.24, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is sourced from PubChem (CID 71813196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).