ChemSpider 2D Image | 3,6-Diamino-N-[(6Z)-3-[(6R)-2-amino-6-hydroxy-1,4,5,6-tetrahydro-4-pyrimidinyl]-6-[(carbamoylamino)methylene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexa namide | C25H43N13O10

3,6-Diamino-N-[(6Z)-3-[(6R)-2-amino-6-hydroxy-1,4,5,6-tetrahydro-4-pyrimidinyl]-6-[(carbamoylamino)methylene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexa namide

  • Molecular FormulaC25H43N13O10
  • Average mass685.690 Da
  • Monoisotopic mass685.325562 Da
  • ChemSpider ID21341977

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,6-Diamino-N-[(6Z)-3-[(6R)-2-amino-6-hydroxy-1,4,5,6-tetrahydro-4-pyrimidinyl]-6-[(carbamoylamino)methylen]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexan amid [German] [ACD/IUPAC Name]
3,6-Diamino-N-[(6Z)-3-[(6R)-2-amino-6-hydroxy-1,4,5,6-tetrahydro-4-pyrimidinyl]-6-[(carbamoylamino)methylene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexa namide [ACD/IUPAC Name]
3,6-Diamino-N-[(6Z)-3-[(6R)-2-amino-6-hydroxy-1,4,5,6-tétrahydro-4-pyrimidinyl]-6-[(carbamoylamino)méthylène]-9,12-bis(hydroxyméthyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadécan-15-yl]hexa namide [French] [ACD/IUPAC Name]
Hexanamide, 3,6-diamino-N-[(6Z)-6-[[(aminocarbonyl)amino]methylene]-3-[(6R)-hexahydro-6-hydroxy-2-imino-4-pyrimidinyl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadec-15- yl]- [ACD/Index Name]
3,6-DIAMINO-N-[(10Z)-10-[(CARBAMOYLAMINO)METHYLIDENE]-13-[(6R)-6-HYDROXY-2-IMINO-1,3-DIAZINAN-4-YL]-4,7-BIS(HYDROXYMETHYL)-2,5,8,11,14-PENTAOXO-3,6,9,12,15-PENTAZACYCLOHEXADEC-1-YL]HEXANAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.762
Molar Refractivity: 156.3±0.5 cm3
#H bond acceptors: 23
#H bond donors: 19
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -9.57
ACD/LogD (pH 5.5): -14.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -14.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 390 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 91.8±7.0 dyne/cm
Molar Volume: 379.0±7.0 cm3

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