(2S,3S,6R)-6-[(4S)-4-amino-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3-[(3S)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid|TETRAHEDRAL INTERMEDIATE O...

General Information

Structure

Molecular Formula

C₁₇H₂₈N₈O₆

Molecular Mass

440.45422

Exact Mass

440.21318066

Charge

InChI

InChI=1S/C17H28N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h2-3,5,7,9-10,12-13,30H,4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1

InChIKey

MVFPGTZTOAHVBP-HXYLPHSESA-N

Canonic Smiles

N[C@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N1C=C[C@@](NC1=O)(N)O)CCN(C(=N)N)C

Isomeric Smiles

N=C(N)N(C)CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N1C=C[C@@](N)(O)NC1=O

Calculated Properties

JChem

Acid pKa

3.3330476

H Acceptors

H Donor

LogD (pH = 5.5)

-9.092921

LogD (pH = 7.4)

-6.3752227

Log P

-5.263466

Molar Refractivity

119.3272

Polarizability

41.76962

Polar Surface Area

233.35

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-3.19

LOG S

-2.83

Solubility (Water)

6.59e-01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2S,3S,6R)-6-[(4S)-4-amino-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3-[(3S)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid

Synonyms

TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S

IUPAC Traditional name

(2S,3S,6R)-6-[(4S)-4-amino-4-hydroxy-2-oxo-3H-pyrimidin-1-yl]-3-[(3S)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

16096764146508650

PubChem CID

5287847

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available