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C25H44N14O8 | Cheminformatics

3,6-diamino-N-[[(8E)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide

Molecular Formula : C25H44N14O8 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 3,6-diamino-N-[[(8E)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide

MolecularFormula : C25H44N14O8

Smiles : NCCCC(CC(NCC(C(N/C(/C(NC(C1NC(N)=NCC1)C(NCC(C(NC1CO)=O)N)=O)=O)=C/NC(N)=O)=O)NC1=O)=O)N

InChI : InChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,

InChIK : JNIIDKODPGHQSS-UHFFFAOYSA-N

TotalMolweight : 668.714

Molweight : 668.714

MonoisotopicMass : 668.346656

CLogP : -9.1605

CLogS : -1.574

H Acceptors : 22

H Donors : 14

TotalSurfaceArea : 497.9

Relative PSA : 0.57024

PolarSurfaceArea : 378.42

Druglikeness : 4.4994

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.42553

Fragments : 1

Non HAtoms : 47

NonCHAtoms : 22

Electronegative Atoms : 22

StereoCenters : 6

Rotatable Bond : 10

Rings Closures : 2

Small Rings : 1

Sp3Atoms : 19

Amides : 8

Amines : 3

AlkylAmines : 3

BasicNitrogens : 4

StereoCon : unknown chirality

Request More Details | 3,6-diamino-N-[[(8E)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide


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