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

C34H49I2N7O7Si — CID 71813385

IUPAC[(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]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[Si](C(C)C)(C(C)C)C(C)C)CCNC(=O)c1cnc2cc(I)ccc2n1
InChIInChI=1S/C34H49I2N7O7Si/c1-8-42(13-11-37-32(45)27-17-39-26-15-23(35)9-10-25(26)40-27)14-12-38-34(47)50-28-16-30(43-18-24(36)31(44)41-33(43)46)49-29(28)19-48-51(20(2)3,21(4)5)22(6)7/h9-10,15,17-18,20-22,28-30H,8,11-14,16,19H2,1-7H3,(H,37,45)(H,38,47)(H,41,44,46)/t28-,29+,30+/m0/s1
InChIKeyAAKYCFZBIWLJPK-FRXPANAUSA-N
MW949.70 g/mol
LogP5.02
Rot. Bonds16

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

[(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate (PubChem CID 71813385) has the molecular formula C34H49I2N7O7Si and a molecular weight of 949.70 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate
PubChem CID71813385
Molecular FormulaC34H49I2N7O7Si
Molecular Weight949.70 g/mol
Exact Mass949.16
IUPAC Name[(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]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[Si](C(C)C)(C(C)C)C(C)C)CCNC(=O)c1cnc2cc(I)ccc2n1
InChIInChI=1S/C34H49I2N7O7Si/c1-8-42(13-11-37-32(45)27-17-39-26-15-23(35)9-10-25(26)40-27)14-12-38-34(47)50-28-16-30(43-18-24(36)31(44)41-33(43)46)49-29(28)19-48-51(20(2)3,21(4)5)22(6)7/h9-10,15,17-18,20-22,28-30H,8,11-14,16,19H2,1-7H3,(H,37,45)(H,38,47)(H,41,44,46)/t28-,29+,30+/m0/s1
InChIKeyAAKYCFZBIWLJPK-FRXPANAUSA-N
XLogP5.02
TPSA169.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.70
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate?
The IUPAC name of [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate (CID 71813385) is [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]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)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate?
The canonical SMILES for [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]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[Si](C(C)C)(C(C)C)C(C)C)CCNC(=O)c1cnc2cc(I)ccc2n1.
What is the InChIKey of [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate?
The InChIKey is AAKYCFZBIWLJPK-FRXPANAUSA-N. The full InChI is InChI=1S/C34H49I2N7O7Si/c1-8-42(13-11-37-32(45)27-17-39-26-15-23(35)9-10-25(26)40-27)14-12-38-34(47)50-28-16-30(43-18-24(36)31(44)41-33(43)46)49-29(28)19-48-51(20(2)3,21(4)5)22(6)7/h9-10,15,17-18,20-22,28-30H,8,11-14,16,19H2,1-7H3,(H,37,45)(H,38,47)(H,41,44,46)/t28-,29+,30+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate?
[(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate has a molecular weight of 949.70 g/mol, XLogP of 5.02, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] N-[2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 71813385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).