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MMSET-IN-1 25mg

CAT: 0628-A18860-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A18860-25Size:25 mg
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CAS Number
1998139-29-9

Chemical Information

Mmset-IN-1
CAS Number1998139-29-9
PubChem CID139035045
IUPAC Name(2S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(propylamino)hexanoic acid
Molecular FormulaC18H29N7O5
Molecular Weight423.5
XLogP-2.9
Topological Polar Surface Area195
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count30
Formal Charge0
Complexity573
SMILES
CCCNC(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C18H29N7O5/c1-2-5-21-9(3-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-27H,2-6,19H2,1H3,(H,28,29)(H2,20,22,23)/t9?,10-,11+,13+,14+,17+/m0/s1
InChIKey
ZDIZXAAADLAUDS-FWMLXHAGSA-N
Chemical Structure
2D Structure
2D structure of Mmset-IN-1
CAS: 1998139-29-9
CID: 139035045
Formula: C18H29N7O5
MW: 423.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.5
XLogP3-2.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass423.22301705
Monoisotopic Mass423.22301705
Topological Polar Surface Area195 Ų
Heavy Atom Count30
Formal Charge0
Complexity573
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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