BP Fluor 488 NHS ester, TEA salt

CAT: 0127-BIPG2327-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BIPG2327-01Size:5 mg

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CAS Number

1374019-99-4

Purity

≥95%

Smiles

C1CC (=O) N (C1=O) OC (=O) C2=CC (=C (C=C2) C3=C4C=CC (=[NH2+]) C (=C4OC5=C3C=CC (=C5S (=O) (=O) [O-]) N) S (=O) (=O) O) C (=O) O

Chemical Information

3,6-Diamino-9-(2-carboxy-4-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)phenyl)-5-sulfoxanthylium-4-sulfonate

CAS Number	1374019-99-4
PubChem CID	154703996
IUPAC Name	3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-5-sulfoxanthene-4-sulfonate
Molecular Formula	C25H17N3O13S2
Molecular Weight	631.5
XLogP	-0.6
Topological Polar Surface Area	290
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Heavy Atom Count	43
Formal Charge	0
Complexity	1590

SMILES

C1CC(=O)N(C1=O)OC(=O)C2=CC(=C(C=C2)C3=C4C=CC(=[NH2+])C(=C4OC5=C3C=CC(=C5S(=O)(=O)[O-])N)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C25H17N3O13S2/c26-15-5-3-12-19(11-2-1-10(9-14(11)24(31)32)25(33)41-28-17(29)7-8-18(28)30)13-4-6-16(27)23(43(37,38)39)21(13)40-20(12)22(15)42(34,35)36/h1-6,9,26H,7-8,27H2,(H,31,32)(H,34,35,36)(H,37,38,39)

InChIKey

FYCGGEVYPRTFDS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1374019-99-4

CID: 154703996

Formula: C25H17N3O13S2

MW: 631.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	631.5
XLogP3	-0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Exact Mass	631.02027995
Monoisotopic Mass	631.02027995
Topological Polar Surface Area	290 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1590
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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BP Fluor 488 NHS ester, TEA salt

Chemical Information

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