FR-295389

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H33N13O7S2.H2O4S
Molecular Weight	789.821
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OS(O)(=O)=O.CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(CN3C=C(N(CCCN)C(N)=N)C4=NCCN34)=C(N2C1=O)C(O)=O)C5=NSC(N)=N5)C(O)=O

InChI

InChIKey=SRULPQKDNUEKQM-ZMNNRNPHSA-N

InChI=1S/C25H33N13O7S2.H2O4S/c1-25(2,22(43)44)45-33-13(16-32-24(29)47-34-16)18(39)31-14-19(40)38-15(21(41)42)11(10-46-20(14)38)8-35-9-12(17-30-5-7-37(17)35)36(23(27)28)6-3-4-26;1-5(2,3)4/h9,14,20H,3-8,10,26H2,1-2H3,(H3,27,28)(H,31,39)(H,41,42)(H,43,44)(H2,29,32,34);(H2,1,2,3,4)/b33-13-;/t14-,20-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	H2O4S
Molecular Weight	98.078
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C25H33N13O7S2
Molecular Weight	691.742
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:33:01 GMT 2025` Edited by `admin` on `Mon Mar 31 23:33:01 GMT 2025`
Record UNII	101N81BBI2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

FR-295389

Preferred Name

English

Code System Code Type Description

CAS

1019207-72-7

Created by admin on Mon Mar 31 23:33:01 GMT 2025 , Edited by admin on Mon Mar 31 23:33:01 GMT 2025

PRIMARY

PUBCHEM

91864508

Created by admin on Mon Mar 31 23:33:01 GMT 2025 , Edited by admin on Mon Mar 31 23:33:01 GMT 2025

PRIMARY

CAS

954109-71-8

Created by admin on Mon Mar 31 23:33:01 GMT 2025 , Edited by admin on Mon Mar 31 23:33:01 GMT 2025

ALTERNATIVE

FDA UNII

101N81BBI2

Created by admin on Mon Mar 31 23:33:01 GMT 2025 , Edited by admin on Mon Mar 31 23:33:01 GMT 2025

PRIMARY

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