U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C108H180N22O42P4S4.4Na
Molecular Weight 2802.821
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TETRA-DEOXYCYTIDINYL SODIUM PHOSPHATE LINKER

SMILES

[Na+].[Na+].[Na+].[Na+].NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OCCCCCCSCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CSCCCCCCOP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3O)N4C=CC(N)=NC4=O)C(=O)OCCOCCOCCOC(=O)N(CCNC(=O)CCCCCNC(=O)CSCCCCCCOP([O-])(=O)OC[C@H]5O[C@H](C[C@@H]5O)N6C=CC(N)=NC6=O)CCNC(=O)CCCCCNC(=O)CSCCCCCCOP([O-])(=O)OC[C@H]7O[C@H](C[C@@H]7O)N8C=CC(N)=NC8=O)O2

InChI

InChIKey=DYXQJCWXZVZGGY-HBUVQHMISA-J
InChI=1S/C108H184N22O42P4S4.4Na/c109-87-33-45-127(103(143)121-87)99-67-79(131)83(169-99)71-165-173(149,150)161-53-21-1-5-25-63-177-75-95(139)113-37-17-9-13-29-91(135)117-41-49-125(50-42-118-92(136)30-14-10-18-38-114-96(140)76-178-64-26-6-2-22-54-162-174(151,152)166-72-84-80(132)68-100(170-84)128-46-34-88(110)122-104(128)144)107(147)159-61-59-157-57-58-158-60-62-160-108(148)126(51-43-119-93(137)31-15-11-19-39-115-97(141)77-179-65-27-7-3-23-55-163-175(153,154)167-73-85-81(133)69-101(171-85)129-47-35-89(111)123-105(129)145)52-44-120-94(138)32-16-12-20-40-116-98(142)78-180-66-28-8-4-24-56-164-176(155,156)168-74-86-82(134)70-102(172-86)130-48-36-90(112)124-106(130)146;;;;/h33-36,45-48,79-86,99-102,131-134H,1-32,37-44,49-78H2,(H,113,139)(H,114,140)(H,115,141)(H,116,142)(H,117,135)(H,118,136)(H,119,137)(H,120,138)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H2,109,121,143)(H2,110,122,144)(H2,111,123,145)(H2,112,124,146);;;;/q;4*+1/p-4/t79-,80-,81-,82-,83+,84+,85+,86+,99+,100+,101+,102+;;;;/m0..../s1

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C108H180N22O42P4S4
Molecular Weight 2710.862
Charge -4
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 12 / 12
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 00:08:43 GMT 2023
Edited
by admin
on Sat Dec 16 00:08:43 GMT 2023
Record UNII
X465539452
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TETRA-DEOXYCYTIDINYL SODIUM PHOSPHATE LINKER
Common Name English
Code System Code Type Description
PUBCHEM
124081768
Created by admin on Sat Dec 16 00:08:43 GMT 2023 , Edited by admin on Sat Dec 16 00:08:43 GMT 2023
PRIMARY
FDA UNII
X465539452
Created by admin on Sat Dec 16 00:08:43 GMT 2023 , Edited by admin on Sat Dec 16 00:08:43 GMT 2023
PRIMARY