(2S,3S,4S,5R,6S)-6-{4-[(4-carbamimidamidobutoxy)carbonyl]-2,6-dimethoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-{4-[(4-carbamimidamidobutoxy)carbonyl]-2,6-dimethoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS: 1470302-79-4

Formula: C20H29N3O11

SMILES: COC1=CC(=CC(OC)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=O)OCCCCNC(N)=N

IUPAC: (2S,3S,4S,5R,6S)-6-{4-[(4-carbamimidamidobutoxy)carbonyl]-2,6-dimethoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI: InChI=1S/C20H29N3O11/c1-30-10-7-9(18(29)32-6-4-3-5-23-20(21)22)8-11(31-2)15(10)33-19-14(26)12(24)13(25)16(34-19)17(27)28/h7-8,12-14,16,19,24-26H,3-6H2,1-2H3,(H,27,28)(H4,21,22,23)/t12-,13-,14+,16-,19+/m0/s1

Composition: C (49.28%), H (6.00%), N (8.62%), O (36.10%)

Molar Mass: 487.462

Atom Count: 63

Heavy Atom Count: 34

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	5
Exact Mass	487.180208766
Formal Charge	0
FSP3	0.55
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	7
InChIKey	PVTAIJDQJJZCJP-WXZWTWHISA-N
Lipinski's Rule of Five
Molar Refractivity	123.18
Topological Polar Surface Area	223.11
Polarizability	44.6
Ring Count	2
Rotatable Bond Count	12

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