[(4R,10aS,10bS)-2,6-diamino-10,10-dihydroxy-1H,4H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

• ChemBase ID: 156337
• Molecular Formular: C10H17N7O4
• Molecular Mass: 299.28648
• Monoisotopic Mass: 299.13420206
• SMILES: C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N
• Canonical SMILES: NC(=O)OC[C@@H]1N=C(N)N2[C@@]3([C@H]1N=C(N3)N)C(O)(O)CC2
• InChI: InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
• InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4R,10aS,10bS)-2,6-diamino-10,10-dihydroxy-1H,4H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
• IUPAC Traditional name: [(4R,10aS,10bS)-2,6-diamino-10,10-dihydroxy-1H,4H,8H,9H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
• Synonyms: Saxitoxin; Saxitoxin in acetic acid (determination in mussel); 蛤蚌毒素; 蛤蚌毒素的乙酸溶液（测定蛤蚌中蛤蚌毒素的含量）

Database IDs

• MDL Number: MFCD05662361
• Beilstein Number: 47858
• PubChem SID: 162250475; 24892233
• PubChem CID: 56947150

CALCULATED PROPERTIES

• Acid pKa: 10.760259
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -6.9040685
• LogD (pH = 7.4): -4.8416314
• Log P: -2.5058892
• Molar Refractivity: 67.8368 cm^3
• Polarizability: 26.428762 Å^3
• Polar Surface Area: 184.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• UN Number: 3462
• Hazard Class: 6.1
• Packing Group: 1
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3462 6.1/PG 1

Product Information

• Grade: BCR® certified Reference Material

DETAILS

Sigma Aldrich - BCR663

Legal Information
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