Overview
Oxytocin is listed in PubChem as Oxytocin (CID 439302), with the molecular formula C43H66N12O12S2 and a molecular weight of 1007.2 g/mol. PubChem lists its sequence as Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2 (cyclic 1-6 disulfide), a 9-residue peptide. Other names in PubChem include Ocytocin, Oxytocine. It is supplied as a lyophilized powder in sealed 10 mg vials.
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Molecular profile
| PubChem name | Oxytocin |
|---|---|
| Also known as (PubChem) | Ocytocin, Oxytocine |
| Sequence | Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2 (cyclic 1-6 disulfide) |
| Length | 9 residues |
| Residue composition | Cys ×2, Asn, Gln, Gly, Ile, Leu, Pro, Tyr |
| Molecular formula | C43H66N12O12S2 |
| Molecular weight | 1007.2 g/mol |
| CAS number | 50-56-6 |
| PubChem CID | 439302 |
Computed properties (PubChem)
| Exact mass | 1006.4365 Da |
|---|---|
| Monoisotopic mass | 1006.4365 Da |
| XLogP3 | −2.6 |
| Topological polar surface area | 450 Ų |
| Hydrogen bond donors | 12 |
| Hydrogen bond acceptors | 15 |
| Rotatable bonds | 17 |
| Heavy atoms | 69 |
| Formal charge | 0 |
| Complexity | 1870 |
| Defined stereocenters | 9 of 9 |
Experimental properties (PubChem)
| Physical description | White powder |
|---|---|
| Solubility | Soluble in water and butanol |
| Specific optical rotation | −26.2° at 22 °C (D line, 0.53 g/100 mL water) |
Identifiers (PubChem)
| InChIKey | XNOPRXBHLZRZKH-DSZYJQQASA-N |
|---|---|
| SMILES | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N |
| UNII | 1JQS135EYN |
| ChEMBL ID | CHEMBL395429 |
IUPAC name (PubChem)
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Source: PubChem compound 439302