MC

1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE

Created:2001-12-27
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count2
Bond Count41
Aromatic Bond Count5
2D diagram of MC

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Chemical Component Summary

Name1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE
SynonymsCARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER
Systematic Name (OpenEye OEToolkits)[(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-benzo[b]pyrrolizin-4-yl]methyl carbamate
FormulaC14 H16 N4 O5
Molecular Weight320.301
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(N)C3O)COC(=O)N
SMILESCACTVS3.341CC1=C(N)C(=O)c2c(COC(N)=O)c3[CH](O)[CH](N)Cn3c2C1=O
SMILESOpenEye OEToolkits1.5.0CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3O)N)COC(=O)N)N
Canonical SMILESCACTVS3.341 CC1=C(N)C(=O)c2c(COC(N)=O)c3[C@@H](O)[C@@H](N)Cn3c2C1=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H]([C@@H]3O)N)COC(=O)N)N
InChIInChI1.03 InChI=1S/C14H16N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h6,12,20H,2-3,15-16H2,1H3,(H2,17,22)/t6-,12-/m0/s1
InChIKeyInChI1.03 XNHZZRIKMUCTHU-QTTZVWFDSA-N

Related Resource References

Resource NameReference
PubChem 5288782
ChEMBL CHEMBL295703