4-Amino-1-[4-({(3S)-3-Amino-5-[(Diaminomethylene)Amino]Pentanoyl}Amino)-2,3,4-Trideoxy-β-D-Erythro-Hex-2-Enopyranuronosyl]-2(1H)-Pyrimidinone

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Properties Simple | Detailed

Formula C16H24N8O5
IUPAC Name (2s,3s,6r)-3-[[(3s)-3-amino-5-guanidino-pentanoyl]amino]-6-(4-amino-2-oxo-pyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid
Molecular Mass 408.412 g·mol−1
Heat of Formation -698.4 ± 16.7 kJ·mol−1
Dipole Moment 4.66 ± 1.08 D
Volume 468.52 Å 3
Surface Area 390.62 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -0.27 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,6r)-3-[[(3s)-3-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(4-amino-2-oxo-pyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid
  • (2s,3s,6r)-3-[[(3s)-3-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid
  • (2s,3s,6r)-3-[[(3s)-3-amino-5-guanidino-1-oxopentyl]amino]-6-(4-amino-2-oxo-1-pyrimidinyl)-3,6-dihydro-2h-pyran-2-carboxylic acid
  • (2s,3s,6r)-3-[[(3s)-3-amino-5-guanidino-pentanoyl]amino]-6-(4-amino-2-keto-pyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid
  • (2s,3s,6r)-3-[[(3s)-3-amino-5-guanidino-pentanoyl]amino]-6-(4-amino-2-oxo-pyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid
  • beta-d-erythro-hex-2-enopyranuronic acid, 4-((3-amino-5-((aminoiminomethyl)amino)-1-oxopentyl)amino)-1-(4-amino-2-oxo-1(2h)-pyrimidinyl)-1,2,3,4-tetradeoxy-, (s)-
  • demethylblasticidin s
CAS Number(s)
  • 63257-29-4
InChIKey OJVBAQZCFZMOBW-NGERZBJRSA-N
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