ALLANTOIN CALCIUM PANTOTHENATE

Details

Stereochemistry	EPIMERIC
Molecular Formula	C9H17NO5.C4H6N4O3.Ca
Molecular Weight	417.428
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 2
E/Z Centers	0
Charge	2

SHOW SMILES / InChI

Structure of ALLANTOIN CALCIUM PANTOTHENATE

Structure Search

SMILES

[Ca++].NC(=O)NC1NC(=O)NC1=O.CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O

InChI

InChIKey=RKHUXMOKLPDAKM-KLXURFKVSA-N

InChI=1S/C9H17NO5.C4H6N4O3.Ca/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;5-3(10)6-1-2(9)8-4(11)7-1;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1H,(H3,5,6,10)(H2,7,8,9,11);/q;;+2/t7-;;/m0../s1

HIDE SMILES / InChI

Molecular Formula	C9H15NO5
Molecular Weight	217.2191
Charge	-2
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	Ca
Molecular Weight	40.078
Charge	2
Count

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

Molecular Formula	C4H6N4O3
Molecular Weight	158.1154
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 20:30:25 GMT 2025` Edited by `admin` on `Mon Mar 31 20:30:25 GMT 2025`
Record UNII	SM1342S52N
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ALLANTOIN CALCIUM PANTOTHENATE

Official Name

English

.BETA.-ALANINE, N-(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-, CALCIUM SALT (2:1), (R)-, COMPD. WITH (2,5-DIOXO-4-IMIDAZOLIDINYL)UREA (1:1)

Preferred Name

English

ALLANTOIN, DI-D-PANTOTHENATE, CALCIUM SALT (1:1)

Common Name

English

PANTOTHENIC ACID, D-, CALCIUM SALT (2:1), COMPD. WITH ALLANTOIN (1:1)

Common Name

English

UREA, (2,5-DIOXO-4-IMIDAZOLIDINYL)-, COMPD. WITH (R)-N-(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-.BETA.-ALANINE CALCIUM SALT (1:2:1)

Common Name

English

Code System Code Type Description

RXCUI

2045944