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

C25H29I2N7O7 — CID 71813195

IUPAC[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate
SMILESCCN(CCNC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO)CCNC(=O)c1cnc2cc(I)ccc2n1
InChIInChI=1S/C25H29I2N7O7/c1-2-33(7-5-28-23(37)18-11-30-17-9-14(26)3-4-16(17)31-18)8-6-29-25(39)41-19-10-21(40-20(19)13-35)34-12-15(27)22(36)32-24(34)38/h3-4,9,11-12,19-21,35H,2,5-8,10,13H2,1H3,(H,28,37)(H,29,39)(H,32,36,38)/t19-,20+,21+/m0/s1
InChIKeyMUGNSTQIGLGHIC-PWRODBHTSA-N
MW793.36 g/mol
LogP0.82
Rot. Bonds11

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

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate (PubChem CID 71813195) has the molecular formula C25H29I2N7O7 and a molecular weight of 793.36 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate
PubChem CID71813195
Molecular FormulaC25H29I2N7O7
Molecular Weight793.36 g/mol
Exact Mass793.02
IUPAC Name[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate
SMILESCCN(CCNC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO)CCNC(=O)c1cnc2cc(I)ccc2n1
InChIInChI=1S/C25H29I2N7O7/c1-2-33(7-5-28-23(37)18-11-30-17-9-14(26)3-4-16(17)31-18)8-6-29-25(39)41-19-10-21(40-20(19)13-35)34-12-15(27)22(36)32-24(34)38/h3-4,9,11-12,19-21,35H,2,5-8,10,13H2,1H3,(H,28,37)(H,29,39)(H,32,36,38)/t19-,20+,21+/m0/s1
InChIKeyMUGNSTQIGLGHIC-PWRODBHTSA-N
XLogP0.82
TPSA180.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.36
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate?
The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate (CID 71813195) is [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate.
What is the SMILES notation for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate?
The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate is CCN(CCNC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO)CCNC(=O)c1cnc2cc(I)ccc2n1.
What is the InChIKey of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate?
The InChIKey is MUGNSTQIGLGHIC-PWRODBHTSA-N. The full InChI is InChI=1S/C25H29I2N7O7/c1-2-33(7-5-28-23(37)18-11-30-17-9-14(26)3-4-16(17)31-18)8-6-29-25(39)41-19-10-21(40-20(19)13-35)34-12-15(27)22(36)32-24(34)38/h3-4,9,11-12,19-21,35H,2,5-8,10,13H2,1H3,(H,28,37)(H,29,39)(H,32,36,38)/t19-,20+,21+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate?
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate has a molecular weight of 793.36 g/mol, XLogP of 0.82, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 71813195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).