1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea

C12H17BrIN5O5 — CID 121487245

IUPAC1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
SMILESCNC(=O)N(/C=C(\C=O)C(N=[N+]=[N-])C(Br)I)[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H17BrIN5O5/c1-16-12(23)19(9-2-7(22)8(5-21)24-9)3-6(4-20)10(11(13)14)17-18-15/h3-4,7-11,21-22H,2,5H2,1H3,(H,16,23)/b6-3+/t7-,8+,9+,10?,11?/m0/s1
InChIKeyMYPFSBGOCNZNHD-ITFSAYJFSA-N
MW518.11 g/mol
LogP1.01
Rot. Bonds7

About 1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea

1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea (PubChem CID 121487245) has the molecular formula C12H17BrIN5O5 and a molecular weight of 518.11 g/mol. Its IUPAC name is 1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
PubChem CID121487245
Molecular FormulaC12H17BrIN5O5
Molecular Weight518.11 g/mol
Exact Mass516.95
IUPAC Name1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
SMILESCNC(=O)N(/C=C(\C=O)C(N=[N+]=[N-])C(Br)I)[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H17BrIN5O5/c1-16-12(23)19(9-2-7(22)8(5-21)24-9)3-6(4-20)10(11(13)14)17-18-15/h3-4,7-11,21-22H,2,5H2,1H3,(H,16,23)/b6-3+/t7-,8+,9+,10?,11?/m0/s1
InChIKeyMYPFSBGOCNZNHD-ITFSAYJFSA-N
XLogP1.01
TPSA147.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.11
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
The IUPAC name of 1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea (CID 121487245) is 1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
The canonical SMILES for 1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea is CNC(=O)N(/C=C(\C=O)C(N=[N+]=[N-])C(Br)I)[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
The InChIKey is MYPFSBGOCNZNHD-ITFSAYJFSA-N. The full InChI is InChI=1S/C12H17BrIN5O5/c1-16-12(23)19(9-2-7(22)8(5-21)24-9)3-6(4-20)10(11(13)14)17-18-15/h3-4,7-11,21-22H,2,5H2,1H3,(H,16,23)/b6-3+/t7-,8+,9+,10?,11?/m0/s1.
What are the key properties of 1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea has a molecular weight of 518.11 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea is sourced from PubChem (CID 121487245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).